(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one

C12H9ClN2O — CID 15890236

IUPAC(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C12H9ClN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H/b6-3+
InChIKeyGJNPMNXXTUNIJU-ZZXKWVIFSA-N
MW232.67 g/mol
LogP2.89
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one (PubChem CID 15890236) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
PubChem CID15890236
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C12H9ClN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H/b6-3+
InChIKeyGJNPMNXXTUNIJU-ZZXKWVIFSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.89
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

(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 147404534
3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 69157874
3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
CID 70453690
(2Z,4E)-5-(4-bromophenyl)-1-(4-chlorophenyl)-2-imidazol-1-ylpenta-2,4-dien-1-one
CID 74762691
3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
CID 155663270
1-[(E)-2-(4-chlorophenyl)ethenyl]imidazole
CID 11252712
(E)-1-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-2-imidazol-1-ylprop-2-en-1-one
CID 10362254
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one (CID 15890236) is (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The InChIKey is GJNPMNXXTUNIJU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one has a molecular weight of 232.67 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 15890236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).