5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid

C12H10ClN3O2 — CID 107192541

IUPAC5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O2/c13-10-5-7(14)4-9(12(17)18)11(10)16-8-2-1-3-15-6-8/h1-6,16H,14H2,(H,17,18)
InChIKeyKPOCFRRWXVJBTC-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.76
Rot. Bonds3

About 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid

5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid (PubChem CID 107192541) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
PubChem CID107192541
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O2/c13-10-5-7(14)4-9(12(17)18)11(10)16-8-2-1-3-15-6-8/h1-6,16H,14H2,(H,17,18)
InChIKeyKPOCFRRWXVJBTC-UHFFFAOYSA-N
XLogP2.76
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.76
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-(1-pyridin-3-ylethylamino)benzoic acid
CID 107193997
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
CID 107192597
5-chloro-6-methyl-2-(pyridin-3-ylamino)pyridine-3-carboxylic acid
CID 159458826
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
5-amino-3-chloro-2-(pyrimidin-5-ylamino)benzamide
CID 107589721
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
2-fluoro-5-(pyridin-3-ylamino)benzoic acid
CID 82537495
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
4-fluoro-2-(pyridin-3-ylamino)benzoic acid
CID 139804655
4-methyl-2-(pyridin-3-ylamino)pyrimidine-5-carboxylic acid
CID 83181577
5-amino-3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 107193541

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid (CID 107192541) is 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid is Nc1cc(Cl)c(Nc2cccnc2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid?
The InChIKey is KPOCFRRWXVJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-5-7(14)4-9(12(17)18)11(10)16-8-2-1-3-15-6-8/h1-6,16H,14H2,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid?
5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.76, 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-(pyridin-3-ylamino)benzoic acid is sourced from PubChem (CID 107192541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).