CAS
99060-72-7 Purity
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99060-72-7 Purity
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3-Cyano-5-nitrobenzoic acid methyl ester
CAS
99066-80-5
Catalog Number
ACM99066805
Category
Other Products
Molecular Weight
206.15
Molecular Formula
C9H6N2O4
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Specification
Synonyms
3-Cyano-5-nitrobenzoic acid methyl ester;Methyl 3-cyano-5-nitrobenzoate
IUPAC Name
methyl 3-cyano-5-nitrobenzoate
Canonical SMILES
COC(=O)C1=CC(=CC(=C1)C#N)[N+](=O)[O-]
InChI Key
ZMVKXPKHCOWFDJ-UHFFFAOYSA-N
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of 3-Cyano-5-nitrobenzoic acid methyl ester?
The molecular formula is C9H6N2O4.
When was the compound created and last modified?
The compound was created on 2007-11-16 and last modified on 2023-12-30.
What is the IUPAC Name of the compound?
The IUPAC Name is methyl 3-cyano-5-nitrobenzoate.
What is the InChI of the compound?
The InChI is InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3.
What is the InChIKey of the compound?
The InChIKey is ZMVKXPKHCOWFDJ-UHFFFAOYSA-N.
How many hydrogen bond acceptor counts does the compound have?
The compound has 5 hydrogen bond acceptor counts.
What is the XLogP3 value of the compound?
The XLogP3 value is 1.7.
What is the topological polar surface area of the compound?
The topological polar surface area is 95.9 Ų.
How many covalently-bonded unit counts does the compound have?
The compound has 1 covalently-bonded unit count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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