1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one

C13H13BrN2O2 — CID 90378714

IUPAC1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one
SMILESCOc1cccc(-c2nc(Br)cn2CC(C)=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-9(17)7-16-8-12(14)15-13(16)10-4-3-5-11(6-10)18-2/h3-6,8H,7H2,1-2H3
InChIKeyQPHNJRYDJUWHMB-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.91
Rot. Bonds4

About 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one

1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one (PubChem CID 90378714) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one
PubChem CID90378714
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one
SMILESCOc1cccc(-c2nc(Br)cn2CC(C)=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-9(17)7-16-8-12(14)15-13(16)10-4-3-5-11(6-10)18-2/h3-6,8H,7H2,1-2H3
InChIKeyQPHNJRYDJUWHMB-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4,5-dibromo-2-(3-methoxyphenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 159499235
1-bromo-3-(3-methoxyphenyl)imidazo[1,5-a]pyridin-6-ol
CID 117251332
3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 84712036
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82302253
2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
CID 82047774
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
2-(3-methoxyphenyl)-1-(3-methylphenyl)imidazole-4-carboxylic acid
CID 94946721
1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 46785544
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608422
methyl 1-ethyl-4-(3-methoxyphenyl)pyrrole-2-carboxylate
CID 117222897
N,N-diethyl-2-[2-(3-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17001793

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one?
The IUPAC name of 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one (CID 90378714) is 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one?
The canonical SMILES for 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one is COc1cccc(-c2nc(Br)cn2CC(C)=O)c1.
What is the InChIKey of 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one?
The InChIKey is QPHNJRYDJUWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9(17)7-16-8-12(14)15-13(16)10-4-3-5-11(6-10)18-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one?
1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one has a molecular weight of 309.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methoxyphenyl)imidazol-1-yl]propan-2-one is sourced from PubChem (CID 90378714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).