CAS
914349-21-6 Purity
96%
914349-21-6 Purity
96%
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3-Bromo-5-nitroindole-1-carboxylic acid tert-butyl ester
CAS
914349-31-8
Catalog Number
ACM914349318
Category
Other Products
Molecular Weight
341.16
Molecular Formula
C13H13BrN2O4
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Specification
Synonyms
3-BROMO-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;3-BROMO-5-NITROINDOLE, N-BOC PROTECTED;TERT-BUTYL 3-BROMO-5-NITRO-1H-INDOLE-1-CARBOXYLATE;1-Boc-3-bromo-5-nitroindole
IUPAC Name
tert-butyl 3-bromo-5-nitroindole-1-carboxylate
Canonical SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)[N+](=O)[O-])Br
InChI Key
JJARBZJMYYOONY-UHFFFAOYSA-N
Boiling Point
441.601ºC at 760 mmHg
Flash Point
220.873ºC
Density
1.55g/cm³
Exact Mass
340.00600
Hazard Statements
Xi
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 3-Bromo-5-nitroindole-1-carboxylic acid tert-butyl ester?
The molecular formula is C13H13BrN2O4.
When was 3-Bromo-5-nitroindole-1-carboxylic acid tert-butyl ester created and last modified?
It was created on May 30, 2009, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name is tert-butyl 3-bromo-5-nitroindole-1-carboxylate.
What is the InChIKey of the compound?
The InChIKey is JJARBZJMYYOONY-UHFFFAOYSA-N.
How many hydrogen bond acceptor counts does the compound have?
It has 4 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 77 Ų.
How many rotatable bond counts does the compound have?
It has 2 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the exact mass of the compound?
The exact mass is 340.00587 g/mol.
What is the complexity value of the compound?
The complexity value is 404.
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