6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid

C10H12N2O3 — CID 70351250

IUPAC6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)c1ncc[nH]1)C(=O)O
InChIInChI=1S/C10H12N2O3/c1-7(10(14)15)3-2-4-8(13)9-11-5-6-12-9/h5-6H,1-4H2,(H,11,12)(H,14,15)
InChIKeyJAAFEICCPSWJDV-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.40
Rot. Bonds6

About 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid

6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid (PubChem CID 70351250) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid
PubChem CID70351250
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)c1ncc[nH]1)C(=O)O
InChIInChI=1S/C10H12N2O3/c1-7(10(14)15)3-2-4-8(13)9-11-5-6-12-9/h5-6H,1-4H2,(H,11,12)(H,14,15)
InChIKeyJAAFEICCPSWJDV-UHFFFAOYSA-N
XLogP1.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic 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 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid (CID 70351250) is 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid is C=C(CCCC(=O)c1ncc[nH]1)C(=O)O.
What is the InChIKey of 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid?
The InChIKey is JAAFEICCPSWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7(10(14)15)3-2-4-8(13)9-11-5-6-12-9/h5-6H,1-4H2,(H,11,12)(H,14,15).
What are the key properties of 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid?
6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid has a molecular weight of 208.22 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 70351250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).