2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone

C16H13BrN2O2 — CID 43612589

IUPAC2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc3ccccc32)cc1Br
InChIInChI=1S/C16H13BrN2O2/c1-21-16-7-6-11(8-12(16)17)15(20)9-19-10-18-13-4-2-3-5-14(13)19/h2-8,10H,9H2,1H3
InChIKeyTYGFMDPEJSCRSF-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.69
Rot. Bonds4

About 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone

2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 43612589) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID43612589
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnc3ccccc32)cc1Br
InChIInChI=1S/C16H13BrN2O2/c1-21-16-7-6-11(8-12(16)17)15(20)9-19-10-18-13-4-2-3-5-14(13)19/h2-8,10H,9H2,1H3
InChIKeyTYGFMDPEJSCRSF-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
2-(benzimidazol-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105098775
1-(3-bromo-4-methoxyphenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 43797796
3-[2-(benzimidazol-1-yl)acetyl]benzenesulfonamide
CID 127047625
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 23967505
2-(benzimidazol-1-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103397259
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
O-methyl 2-(benzimidazol-1-yl)ethanethioate
CID 88781568
benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
CID 4955702
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone (CID 43612589) is 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2cnc3ccccc32)cc1Br.
What is the InChIKey of 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is TYGFMDPEJSCRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-21-16-7-6-11(8-12(16)17)15(20)9-19-10-18-13-4-2-3-5-14(13)19/h2-8,10H,9H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone?
2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 345.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 43612589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).