6-amino-2-chloro-3-cyanobenzoic acid

C8H5ClN2O2 — CID 171018725

IUPAC6-amino-2-chloro-3-cyanobenzoic acid
SMILESN#Cc1ccc(N)c(C(=O)O)c1Cl
InChIInChI=1S/C8H5ClN2O2/c9-7-4(3-10)1-2-5(11)6(7)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyHSJNMPIFTLELCM-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.49
Rot. Bonds1

About 6-amino-2-chloro-3-cyanobenzoic acid

6-amino-2-chloro-3-cyanobenzoic acid (PubChem CID 171018725) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 6-amino-2-chloro-3-cyanobenzoic acid.

Molecular Properties

Compound Name6-amino-2-chloro-3-cyanobenzoic acid
PubChem CID171018725
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name6-amino-2-chloro-3-cyanobenzoic acid
SMILESN#Cc1ccc(N)c(C(=O)O)c1Cl
InChIInChI=1S/C8H5ClN2O2/c9-7-4(3-10)1-2-5(11)6(7)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyHSJNMPIFTLELCM-UHFFFAOYSA-N
XLogP1.49
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-2-chloro-3-cyanobenzoic 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

4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
CID 171021852
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 118479174
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-3-cyanobenzoic acid?
The IUPAC name of 6-amino-2-chloro-3-cyanobenzoic acid (CID 171018725) is 6-amino-2-chloro-3-cyanobenzoic acid.
What is the SMILES notation for 6-amino-2-chloro-3-cyanobenzoic acid?
The canonical SMILES for 6-amino-2-chloro-3-cyanobenzoic acid is N#Cc1ccc(N)c(C(=O)O)c1Cl.
What is the InChIKey of 6-amino-2-chloro-3-cyanobenzoic acid?
The InChIKey is HSJNMPIFTLELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-7-4(3-10)1-2-5(11)6(7)8(12)13/h1-2H,11H2,(H,12,13).
What are the key properties of 6-amino-2-chloro-3-cyanobenzoic acid?
6-amino-2-chloro-3-cyanobenzoic acid has a molecular weight of 196.59 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-3-cyanobenzoic acid is sourced from PubChem (CID 171018725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).