CAS
99688-43-4 Purity
96%
99688-43-4 Purity
96%
![Methyl 2-[[[5(or 6)-methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]methylene]amino]benzoate](https://resource.alfa-chemistry.com/structure/99688-46-7.gif)
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N-(2-Carboxyethyl)-N-nitro-beta-alanine
CAS
99-69-4
Catalog Number
ACM99694
Category
Other Products
Molecular Weight
206.153400 [g/mol]
Molecular Formula
C6H10N2O6
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Specification
Synonyms
3,3-Nitroiminodipropionic acid, 3,3-(nitroimino)dipropanoic acid, 2,2-Dicarboxy-N-nitrodiethylamine acid, EINECS 202-779-4, Propionic acid, 3,3-nitroiminodi-, NSC 206121, BRN 1795030, N-(2-Carboxyethyl)-N-nitro-beta-alanine, beta-Alanine, N-(2-carboxyethyl)-N-nitro-, ST50984119, .beta.-Alanine, N-(2-carboxyethyl)-N-nitro-, 99-69-4, AC1Q21US, AC1L269Z, CTK5I0608, MolPort-003-707-778, Propionic acid,3-(nitroimino)di-, AR-1E8244, NSC206121, AG-K-69774
IUPAC Name
3-[2-carboxyethyl(nitro)amino]propanoic acid
Canonical SMILES
C(CN(CCC(=O)O)[N+](=O)[O-])C(=O)O
InChI Key
MXPYFZODOSRODU-UHFFFAOYSA-N
Boiling Point
548.8ºC at 760 mmHg
Flash Point
285.7ºC
Density
1.506g/cm³
EC Number
202-779-4
Exact Mass
206.05400
H-Bond Acceptor
7
H-Bond Donor
2
What is the IUPAC name of the compound?
The IUPAC name of the compound is 3-[2-carboxyethyl(nitro)amino]propanoic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12).
What is the InChIKey of the compound?
The InChIKey of the compound is MXPYFZODOSRODU-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight of the compound is 206.15 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is -0.4.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 7 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
What is the exact mass of the compound?
The exact mass of the compound is 206.05388604 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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