2-amino-5-chloro-3-cyanobenzoic acid

C8H5ClN2O2 — CID 72545064

IUPAC2-amino-5-chloro-3-cyanobenzoic acid
SMILESN#Cc1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C8H5ClN2O2/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyNMFVIDBVIICZBY-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.49
Rot. Bonds1

About 2-amino-5-chloro-3-cyanobenzoic acid

2-amino-5-chloro-3-cyanobenzoic acid (PubChem CID 72545064) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 2-amino-5-chloro-3-cyanobenzoic acid.

Molecular Properties

Compound Name2-amino-5-chloro-3-cyanobenzoic acid
PubChem CID72545064
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name2-amino-5-chloro-3-cyanobenzoic acid
SMILESN#Cc1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C8H5ClN2O2/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyNMFVIDBVIICZBY-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

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2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
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3,4-diamino-5-cyanobenzoic acid
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2-amino-3-tert-butyl-5-chlorobenzoic acid
CID 142738161
2,5-diamino-3-(2-chloroacetyl)benzonitrile
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5-chloro-2-cyano-3-ethylbenzoic acid
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2-amino-5-chloro-3-(2-fluoroethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-cyanobenzoic acid?
The IUPAC name of 2-amino-5-chloro-3-cyanobenzoic acid (CID 72545064) is 2-amino-5-chloro-3-cyanobenzoic acid.
What is the SMILES notation for 2-amino-5-chloro-3-cyanobenzoic acid?
The canonical SMILES for 2-amino-5-chloro-3-cyanobenzoic acid is N#Cc1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-chloro-3-cyanobenzoic acid?
The InChIKey is NMFVIDBVIICZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-2H,11H2,(H,12,13).
What are the key properties of 2-amino-5-chloro-3-cyanobenzoic acid?
2-amino-5-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 2-amino-5-chloro-3-cyanobenzoic acid is sourced from PubChem (CID 72545064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).