(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one

C10H14N2O — CID 11499311

IUPAC(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1nccn1C(C)C
InChIInChI=1S/C10H14N2O/c1-4-5-9(13)10-11-6-7-12(10)8(2)3/h4-8H,1-3H3/b5-4+
InChIKeyWNRMOHSVEZLUPS-SNAWJCMRSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds3

About (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one

(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one (PubChem CID 11499311) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one
PubChem CID11499311
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1nccn1C(C)C
InChIInChI=1S/C10H14N2O/c1-4-5-9(13)10-11-6-7-12(10)8(2)3/h4-8H,1-3H3/b5-4+
InChIKeyWNRMOHSVEZLUPS-SNAWJCMRSA-N
XLogP2.22
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 ≤ 52.22
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

(1E,4E)-1,5-bis(1-propan-2-ylimidazol-2-yl)penta-1,4-dien-3-one
CID 76311141
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-butan-2-ylimidazol-2-yl)penta-1,4-dien-3-one
CID 76336485
(1E,4E)-1,5-bis(1-pentan-3-ylimidazol-2-yl)penta-1,4-dien-3-one
CID 122177393
(1E,4E,6E)-1,7-bis(1-butan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
CID 127041796
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one
CID 155514642
(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)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one (CID 11499311) is (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one is C/C=C/C(=O)c1nccn1C(C)C.
What is the InChIKey of (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one?
The InChIKey is WNRMOHSVEZLUPS-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-5-9(13)10-11-6-7-12(10)8(2)3/h4-8H,1-3H3/b5-4+.
What are the key properties of (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one?
(E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-propan-2-ylimidazol-2-yl)but-2-en-1-one is sourced from PubChem (CID 11499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).