5-chloro-4-cyano-2,3-dimethylbenzoic acid

C10H8ClNO2 — CID 164586816

IUPAC5-chloro-4-cyano-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(C#N)c1C
InChIInChI=1S/C10H8ClNO2/c1-5-6(2)8(4-12)9(11)3-7(5)10(13)14/h3H,1-2H3,(H,13,14)
InChIKeyDLQULFYYMHFUSG-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.53
Rot. Bonds1

About 5-chloro-4-cyano-2,3-dimethylbenzoic acid

5-chloro-4-cyano-2,3-dimethylbenzoic acid (PubChem CID 164586816) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 5-chloro-4-cyano-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-chloro-4-cyano-2,3-dimethylbenzoic acid
PubChem CID164586816
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name5-chloro-4-cyano-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(C#N)c1C
InChIInChI=1S/C10H8ClNO2/c1-5-6(2)8(4-12)9(11)3-7(5)10(13)14/h3H,1-2H3,(H,13,14)
InChIKeyDLQULFYYMHFUSG-UHFFFAOYSA-N
XLogP2.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-4-cyano-2,3-dimethylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyano-2,3-dimethylbenzoic acid?
The IUPAC name of 5-chloro-4-cyano-2,3-dimethylbenzoic acid (CID 164586816) is 5-chloro-4-cyano-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-chloro-4-cyano-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-chloro-4-cyano-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)cc(Cl)c(C#N)c1C.
What is the InChIKey of 5-chloro-4-cyano-2,3-dimethylbenzoic acid?
The InChIKey is DLQULFYYMHFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-5-6(2)8(4-12)9(11)3-7(5)10(13)14/h3H,1-2H3,(H,13,14).
What are the key properties of 5-chloro-4-cyano-2,3-dimethylbenzoic acid?
5-chloro-4-cyano-2,3-dimethylbenzoic acid has a molecular weight of 209.63 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyano-2,3-dimethylbenzoic acid is sourced from PubChem (CID 164586816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).