5-amino-4-chloro-2-cyanobenzoic acid

C8H5ClN2O2 — CID 171018667

IUPAC5-amino-4-chloro-2-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(N)cc1C(=O)O
InChIInChI=1S/C8H5ClN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13)
InChIKeySIYRYUWLXLXXAU-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.49
Rot. Bonds1

About 5-amino-4-chloro-2-cyanobenzoic acid

5-amino-4-chloro-2-cyanobenzoic acid (PubChem CID 171018667) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 5-amino-4-chloro-2-cyanobenzoic acid.

Molecular Properties

Compound Name5-amino-4-chloro-2-cyanobenzoic acid
PubChem CID171018667
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name5-amino-4-chloro-2-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(N)cc1C(=O)O
InChIInChI=1S/C8H5ClN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13)
InChIKeySIYRYUWLXLXXAU-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'}

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Related Compounds

5-amino-2-cyano-4-fluorobenzoic acid
CID 21266837
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
CID 130868493
2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
CID 171021426
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
2,5-diamino-4-chlorobenzonitrile
CID 171016548
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-cyanobenzoic acid?
The IUPAC name of 5-amino-4-chloro-2-cyanobenzoic acid (CID 171018667) is 5-amino-4-chloro-2-cyanobenzoic acid.
What is the SMILES notation for 5-amino-4-chloro-2-cyanobenzoic acid?
The canonical SMILES for 5-amino-4-chloro-2-cyanobenzoic acid is N#Cc1cc(Cl)c(N)cc1C(=O)O.
What is the InChIKey of 5-amino-4-chloro-2-cyanobenzoic acid?
The InChIKey is SIYRYUWLXLXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13).
What are the key properties of 5-amino-4-chloro-2-cyanobenzoic acid?
5-amino-4-chloro-2-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 5-amino-4-chloro-2-cyanobenzoic acid is sourced from PubChem (CID 171018667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).