4-(aminomethyl)-2-cyano-6-nitrobenzoic acid

C9H7N3O4 — CID 134651927

IUPAC4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
SMILESN#Cc1cc(CN)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7N3O4/c10-3-5-1-6(4-11)8(9(13)14)7(2-5)12(15)16/h1-2H,3,10H2,(H,13,14)
InChIKeyXUIYAYIUJDFOAU-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.62
Rot. Bonds3

About 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid

4-(aminomethyl)-2-cyano-6-nitrobenzoic acid (PubChem CID 134651927) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
PubChem CID134651927
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
SMILESN#Cc1cc(CN)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7N3O4/c10-3-5-1-6(4-11)8(9(13)14)7(2-5)12(15)16/h1-2H,3,10H2,(H,13,14)
InChIKeyXUIYAYIUJDFOAU-UHFFFAOYSA-N
XLogP0.62
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-cyano-6-hydroxybenzoic acid
CID 118844827
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
2,4,6-trinitrobenzoic acid
CID 8518
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
CID 131617428
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid?
The IUPAC name of 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid (CID 134651927) is 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid.
What is the SMILES notation for 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid?
The canonical SMILES for 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid is N#Cc1cc(CN)cc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid?
The InChIKey is XUIYAYIUJDFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c10-3-5-1-6(4-11)8(9(13)14)7(2-5)12(15)16/h1-2H,3,10H2,(H,13,14).
What are the key properties of 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid?
4-(aminomethyl)-2-cyano-6-nitrobenzoic acid has a molecular weight of 221.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-cyano-6-nitrobenzoic acid is sourced from PubChem (CID 134651927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).