3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid

C13H7Cl2N3O2 — CID 107056434

IUPAC3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C13H7Cl2N3O2/c14-9-5-7(13(19)20)1-2-10(9)18-12-11(15)8(6-16)3-4-17-12/h1-5H,(H,17,18)(H,19,20)
InChIKeyGYIMCSKSAAEWLF-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.70
Rot. Bonds3

About 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid

3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid (PubChem CID 107056434) has the molecular formula C13H7Cl2N3O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
PubChem CID107056434
Molecular FormulaC13H7Cl2N3O2
Molecular Weight308.12 g/mol
Exact Mass306.99
IUPAC Name3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
SMILESN#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C13H7Cl2N3O2/c14-9-5-7(13(19)20)1-2-10(9)18-12-11(15)8(6-16)3-4-17-12/h1-5H,(H,17,18)(H,19,20)
InChIKeyGYIMCSKSAAEWLF-UHFFFAOYSA-N
XLogP3.70
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056312
3-chloro-2-(2-chloroanilino)pyridine-4-carbonitrile
CID 107056789
3-chloro-4-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107542995
3-chloro-4-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729560
3-chloro-2-(2-chloro-5-methylanilino)pyridine-4-carbonitrile
CID 107635144
2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
CID 107056680
3-chloro-2-(4-iodoanilino)pyridine-4-carbonitrile
CID 107056883
3-chloro-2-(4-propan-2-ylanilino)pyridine-4-carbonitrile
CID 107056741
2-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]benzoic acid
CID 107056431
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 107056589
3-chloro-2-(3-fluoro-5-methylanilino)pyridine-4-carbonitrile
CID 107057985

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid (CID 107056434) is 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid is N#Cc1ccnc(Nc2ccc(C(=O)O)cc2Cl)c1Cl.
What is the InChIKey of 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid?
The InChIKey is GYIMCSKSAAEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O2/c14-9-5-7(13(19)20)1-2-10(9)18-12-11(15)8(6-16)3-4-17-12/h1-5H,(H,17,18)(H,19,20).
What are the key properties of 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid?
3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid has a molecular weight of 308.12 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 107056434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).