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

C10H14N2O — CID 46856538

IUPAC(E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)c1nccn1C
InChIInChI=1S/C10H14N2O/c1-8(2)4-5-9(13)10-11-6-7-12(10)3/h4-8H,1-3H3/b5-4+
InChIKeyGYTOLLZNSDQKOQ-SNAWJCMRSA-N
MW178.23 g/mol
LogP1.82
Rot. Bonds3

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

(E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one (PubChem CID 46856538) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
PubChem CID46856538
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)c1nccn1C
InChIInChI=1S/C10H14N2O/c1-8(2)4-5-9(13)10-11-6-7-12(10)3/h4-8H,1-3H3/b5-4+
InChIKeyGYTOLLZNSDQKOQ-SNAWJCMRSA-N
XLogP1.82
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 ≤ 51.82
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

1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
(1E,4E)-1,5-bis(1-methylimidazol-2-yl)penta-1,4-dien-3-one
CID 76311140
(1E,4E)-1,5-bis[1-(2-methylpropyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 76318343
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
(1E,4E,6E)-1,7-bis[1-(2-methylpropyl)imidazol-2-yl]hepta-1,4,6-trien-3-one
CID 127025595
1,3-Dimethyl-5-[1-(2-methylpropyl)imidazol-2-yl]pyridin-2-one
CID 134306039
(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one
CID 155530788
(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
ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
CID 11845349
(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-deutero-2-penten-1-one
CID 46856531

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one (CID 46856538) is (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one is CC(C)/C=C/C(=O)c1nccn1C.
What is the InChIKey of (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
The InChIKey is GYTOLLZNSDQKOQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(2)4-5-9(13)10-11-6-7-12(10)3/h4-8H,1-3H3/b5-4+.
What are the key properties of (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one?
(E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(1-methylimidazol-2-yl)pent-2-en-1-one is sourced from PubChem (CID 46856538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).