4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one

C10H14N2O — CID 131186404

IUPAC4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
SMILESCC(C)=CC(=O)Cn1ccnc1C
InChIInChI=1S/C10H14N2O/c1-8(2)6-10(13)7-12-5-4-11-9(12)3/h4-6H,7H2,1-3H3
InChIKeyKEUURYKWQCUCPV-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds3

About 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one

4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one (PubChem CID 131186404) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
PubChem CID131186404
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
SMILESCC(C)=CC(=O)Cn1ccnc1C
InChIInChI=1S/C10H14N2O/c1-8(2)6-10(13)7-12-5-4-11-9(12)3/h4-6H,7H2,1-3H3
InChIKeyKEUURYKWQCUCPV-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one?
The IUPAC name of 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one (CID 131186404) is 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one is CC(C)=CC(=O)Cn1ccnc1C.
What is the InChIKey of 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one?
The InChIKey is KEUURYKWQCUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(2)6-10(13)7-12-5-4-11-9(12)3/h4-6H,7H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one?
4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one is sourced from PubChem (CID 131186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).