2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid

C12H10N2O3 — CID 117332176

IUPAC2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid
SMILESCc1nccn1-c1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C12H10N2O3/c1-8-13-5-6-14(8)10-4-2-3-9(7-10)11(15)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyZNKFUMNQCXHGAT-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.45
Rot. Bonds3

About 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid

2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid (PubChem CID 117332176) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid
PubChem CID117332176
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid
SMILESCc1nccn1-c1cccc(C(=O)C(=O)O)c1
InChIInChI=1S/C12H10N2O3/c1-8-13-5-6-14(8)10-4-2-3-9(7-10)11(15)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyZNKFUMNQCXHGAT-UHFFFAOYSA-N
XLogP1.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic 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

1-[3-(2-methylimidazol-1-yl)phenyl]ethanol
CID 117290921
2-methyl-5-(2-methylimidazol-1-yl)benzoic acid
CID 84681738
[3-(2-methylimidazol-1-yl)phenyl] sulfamate
CID 10060816
1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117457949
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 22224839
2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
2-methoxy-5-(2-methylimidazol-1-yl)benzoic acid
CID 82513098
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
1-methyl-3-[3-(2-methylimidazol-1-yl)phenyl]pyrazol-5-amine
CID 117386048
[4-(2-fluorophenyl)-2-[[3-[3-(2-methylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224856

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid (CID 117332176) is 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid is Cc1nccn1-c1cccc(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid?
The InChIKey is ZNKFUMNQCXHGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8-13-5-6-14(8)10-4-2-3-9(7-10)11(15)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid?
2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylimidazol-1-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117332176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).