CAS
946759-18-8 Purity
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946759-18-8 Purity
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3-(2-Methoxy-5-nitrophenoxy)piperidine
CAS
946759-48-4
Catalog Number
ACM946759484
Category
Other Products
Molecular Weight
252.266440 [g/mol]
Molecular Formula
C12H16N2O4
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Specification
Synonyms
3-(2-Methoxy-5-nitrophenoxy)piperidine, CTK7A7345, MolPort-003-993-092, AKOS010950895, AG-A-50521, 946759-48-4
IUPAC Name
3-(2-methoxy-5-nitrophenoxy)piperidine
Canonical SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCNC2
InChI Key
QEBKZQAKWIAEHV-UHFFFAOYSA-N
Exact Mass
252.11100
Hazard Statements
Xi
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula is C12H16N2O4.
What is the computed molecular weight of the compound?
The computed molecular weight is 252.27 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(2-methoxy-5-nitrophenoxy)piperidine.
What is the InChIKey of the compound?
The InChIKey is QEBKZQAKWIAEHV-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area is 76.3 Å2.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
How many defined atom stereocenter counts does the compound have?
The compound has 0 defined atom stereocenter counts.
When was the compound created and modified in the database?
The compound was created on 2010-03-29 and last modified on 2023-12-30.
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