2-amino-3-(2-cyano-3-methylanilino)benzoic acid

C15H13N3O2 — CID 107800519

IUPAC2-amino-3-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2cccc(C(=O)O)c2N)c1C#N
InChIInChI=1S/C15H13N3O2/c1-9-4-2-6-12(11(9)8-16)18-13-7-3-5-10(14(13)17)15(19)20/h2-7,18H,17H2,1H3,(H,19,20)
InChIKeySNJHMWYJHCLDGY-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.89
Rot. Bonds3

About 2-amino-3-(2-cyano-3-methylanilino)benzoic acid

2-amino-3-(2-cyano-3-methylanilino)benzoic acid (PubChem CID 107800519) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-amino-3-(2-cyano-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-cyano-3-methylanilino)benzoic acid
PubChem CID107800519
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-amino-3-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2cccc(C(=O)O)c2N)c1C#N
InChIInChI=1S/C15H13N3O2/c1-9-4-2-6-12(11(9)8-16)18-13-7-3-5-10(14(13)17)15(19)20/h2-7,18H,17H2,1H3,(H,19,20)
InChIKeySNJHMWYJHCLDGY-UHFFFAOYSA-N
XLogP2.89
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107799308
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107800499
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
3-chloro-6-(2-cyano-3-methylanilino)pyridine-2-carboxylic acid
CID 107799280
2-amino-3-(2-methylanilino)benzamide
CID 113332516
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-cyano-3-methylanilino)benzoic acid?
The IUPAC name of 2-amino-3-(2-cyano-3-methylanilino)benzoic acid (CID 107800519) is 2-amino-3-(2-cyano-3-methylanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-(2-cyano-3-methylanilino)benzoic acid?
The canonical SMILES for 2-amino-3-(2-cyano-3-methylanilino)benzoic acid is Cc1cccc(Nc2cccc(C(=O)O)c2N)c1C#N.
What is the InChIKey of 2-amino-3-(2-cyano-3-methylanilino)benzoic acid?
The InChIKey is SNJHMWYJHCLDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-9-4-2-6-12(11(9)8-16)18-13-7-3-5-10(14(13)17)15(19)20/h2-7,18H,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-(2-cyano-3-methylanilino)benzoic acid?
2-amino-3-(2-cyano-3-methylanilino)benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-cyano-3-methylanilino)benzoic acid is sourced from PubChem (CID 107800519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).