(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one

C9H12N2O — CID 58664379

IUPAC(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one
SMILESCCc1ncc(/C=C/C(C)=O)[nH]1
InChIInChI=1S/C9H12N2O/c1-3-9-10-6-8(11-9)5-4-7(2)12/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyLDMONLCINMDSLW-SNAWJCMRSA-N
MW164.21 g/mol
LogP1.57
Rot. Bonds3

About (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one

(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one (PubChem CID 58664379) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one
PubChem CID58664379
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one
SMILESCCc1ncc(/C=C/C(C)=O)[nH]1
InChIInChI=1S/C9H12N2O/c1-3-9-10-6-8(11-9)5-4-7(2)12/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+
InChIKeyLDMONLCINMDSLW-SNAWJCMRSA-N
XLogP1.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Urocanic Acid
CID 736715
Npc125754
CID 1178
cis-Urocanic acid
CID 1549103
Imidazolyl-4-allylamine
CID 6438855
methyl 3-(1H-imidazol-4-yl)acrylate
CID 5371085
5-[(E)-3-aminoprop-1-enyl]-1H-imidazol-2-amine
CID 10820593
Trans-urocanate
CID 5460052
Ethyl urocanate
CID 6365633
(Z)-3-(1H-imidazol-5-yl)prop-2-en-1-amine
CID 14983630
(2E)-3-(1H-imidazol-4-yl)prop-2-enamide
CID 5364162
(3Z,6Z)-3-((1H-imidazol-5-yl)methylene)-6-isobutylidenepiperazine-2,5-dione
CID 135045057
Ethyl 3-(1H-imidazol-5-yl)prop-2-enoate
CID 147172

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one (CID 58664379) is (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one is CCc1ncc(/C=C/C(C)=O)[nH]1.
What is the InChIKey of (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one?
The InChIKey is LDMONLCINMDSLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-9-10-6-8(11-9)5-4-7(2)12/h4-6H,3H2,1-2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one?
(E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethyl-1H-imidazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 58664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).