6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid

C10H12N2O3 — CID 70351251

IUPAC6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid
SMILESCC(=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/h3,5-6H,2,4H2,1H3,(H,11,12)(H,14,15)
InChIKeyFVJGJORJMONESE-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.40
Rot. Bonds5

About 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid

6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid (PubChem CID 70351251) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid
PubChem CID70351251
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid
SMILESCC(=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/h3,5-6H,2,4H2,1H3,(H,11,12)(H,14,15)
InChIKeyFVJGJORJMONESE-UHFFFAOYSA-N
XLogP1.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid?
The IUPAC name of 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid (CID 70351251) is 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid is CC(=CCCC(=O)c1ncc[nH]1)C(=O)O.
What is the InChIKey of 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid?
The InChIKey is FVJGJORJMONESE-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/h3,5-6H,2,4H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid?
6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 1.40, 5 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-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 70351251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).