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

C10H14N2O — CID 103455585

IUPAC4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1nccn1C
InChIInChI=1S/C10H14N2O/c1-8(2)6-9(13)7-10-11-4-5-12(10)3/h4-6H,7H2,1-3H3
InChIKeyVNNFHGIUWSNDFF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.50
Rot. Bonds3

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

4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one (PubChem CID 103455585) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one
PubChem CID103455585
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1nccn1C
InChIInChI=1S/C10H14N2O/c1-8(2)6-9(13)7-10-11-4-5-12(10)3/h4-6H,7H2,1-3H3
InChIKeyVNNFHGIUWSNDFF-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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

(3E,5E)-1-methyl-3,5-bis[(1-methylimidazol-2-yl)methylidene]piperidin-4-one
CID 49866294
3-(1H-imidazol-1-yl)-2-methylcyclopent-2-enone
CID 24746762
1,3-Dimethyl-5-[1-(2-methylpropyl)imidazol-2-yl]pyridin-2-one
CID 134306039
1-(1-methyl-1H-imidazol-2-yl)propan-2-one
CID 60758006
1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758008
(E)-1-(1-Isopropyl-1H-imidazol-2-yl)but-2-en-1-one
CID 11499311
(e)-1-(1-Methyl-1h-imidazol-2-yl)but-2-en-1-one
CID 11845347
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-penten-1-one
CID 46856541
1,1,1,5,5,5-Hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 158801707
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-deutero-2-penten-1-one
CID 46856531
(E)-4-Methyl-1-(1-methyl-1H-imidazole-2-yl)-pent-2-en-1-one
CID 46856538
(E)-1-(1-Methyl-1H-imidazole-2-yl)oct-2-en-1-on
CID 46856540

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one?
The IUPAC name of 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one (CID 103455585) is 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one is CC(C)=CC(=O)Cc1nccn1C.
What is the InChIKey of 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one?
The InChIKey is VNNFHGIUWSNDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(2)6-9(13)7-10-11-4-5-12(10)3/h4-6H,7H2,1-3H3.
What are the key properties of 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one?
4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one is sourced from PubChem (CID 103455585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).