3-chloro-5-(1-methylimidazol-2-yl)benzoic acid

C11H9ClN2O2 — CID 107957248

IUPAC3-chloro-5-(1-methylimidazol-2-yl)benzoic acid
SMILESCn1ccnc1-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C11H9ClN2O2/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(12)5-7/h2-6H,1H3,(H,15,16)
InChIKeyBSWNDPIXJYBFGW-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.44
Rot. Bonds2

About 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid

3-chloro-5-(1-methylimidazol-2-yl)benzoic acid (PubChem CID 107957248) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(1-methylimidazol-2-yl)benzoic acid
PubChem CID107957248
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-chloro-5-(1-methylimidazol-2-yl)benzoic acid
SMILESCn1ccnc1-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C11H9ClN2O2/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(12)5-7/h2-6H,1H3,(H,15,16)
InChIKeyBSWNDPIXJYBFGW-UHFFFAOYSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-5-(1-methylimidazol-2-yl)benzoic 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 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid?
The IUPAC name of 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid (CID 107957248) is 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid is Cn1ccnc1-c1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid?
The InChIKey is BSWNDPIXJYBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-14-3-2-13-10(14)7-4-8(11(15)16)6-9(12)5-7/h2-6H,1H3,(H,15,16).
What are the key properties of 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid?
3-chloro-5-(1-methylimidazol-2-yl)benzoic acid has a molecular weight of 236.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1-methylimidazol-2-yl)benzoic acid is sourced from PubChem (CID 107957248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).