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

C12H18N2O — CID 103455456

IUPAC4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one
SMILESCCCn1ccnc1CC(=O)C=C(C)C
InChIInChI=1S/C12H18N2O/c1-4-6-14-7-5-13-12(14)9-11(15)8-10(2)3/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJZDPQSBSGAWLHD-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.37
Rot. Bonds5

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

4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one (PubChem CID 103455456) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one
PubChem CID103455456
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one
SMILESCCCn1ccnc1CC(=O)C=C(C)C
InChIInChI=1S/C12H18N2O/c1-4-6-14-7-5-13-12(14)9-11(15)8-10(2)3/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJZDPQSBSGAWLHD-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.37
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
(1E,4E)-1,5-bis[1-(3-methylbut-2-enyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 122177395
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
(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
3-(2-ethylimidazol-1-yl)-1-[(2S)-2-propyl-2,5-dihydropyrrol-1-yl]propan-1-one
CID 164633652
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one?
The IUPAC name of 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one (CID 103455456) is 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one?
The canonical SMILES for 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one is CCCn1ccnc1CC(=O)C=C(C)C.
What is the InChIKey of 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one?
The InChIKey is JZDPQSBSGAWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-6-14-7-5-13-12(14)9-11(15)8-10(2)3/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one?
4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one is sourced from PubChem (CID 103455456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).