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

C15H12ClN3O2 — CID 107800499

IUPAC5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-8-3-2-4-13(11(8)7-17)19-14-10(15(20)21)5-9(18)6-12(14)16/h2-6,19H,18H2,1H3,(H,20,21)
InChIKeyPZFOYSFTSWGHFU-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.54
Rot. Bonds3

About 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid

5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid (PubChem CID 107800499) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
PubChem CID107800499
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
SMILESCc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-8-3-2-4-13(11(8)7-17)19-14-10(15(20)21)5-9(18)6-12(14)16/h2-6,19H,18H2,1H3,(H,20,21)
InChIKeyPZFOYSFTSWGHFU-UHFFFAOYSA-N
XLogP3.54
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.54
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

5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519
5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107799308
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
3-chloro-6-(2-cyano-3-methylanilino)pyridine-2-carboxylic acid
CID 107799280
5-amino-3-chloro-2-(2-methoxy-5-methylanilino)benzoic acid
CID 107192996
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
CID 107192597
5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
CID 107802401

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid (CID 107800499) is 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid is Cc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1C#N.
What is the InChIKey of 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
The InChIKey is PZFOYSFTSWGHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-3-2-4-13(11(8)7-17)19-14-10(15(20)21)5-9(18)6-12(14)16/h2-6,19H,18H2,1H3,(H,20,21).
What are the key properties of 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid?
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid is sourced from PubChem (CID 107800499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).