3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one

C12H9BrN2O — CID 69157874

IUPAC3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)n1ccnc1
InChIInChI=1S/C12H9BrN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H
InChIKeyIRKVKQDEVKOWFT-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.00
Rot. Bonds2

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

3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one (PubChem CID 69157874) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one
PubChem CID69157874
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)cc1)n1ccnc1
InChIInChI=1S/C12H9BrN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H
InChIKeyIRKVKQDEVKOWFT-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one (CID 69157874) is 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)n1ccnc1.
What is the InChIKey of 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The InChIKey is IRKVKQDEVKOWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H.
What are the key properties of 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one?
3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one has a molecular weight of 277.12 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 69157874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).