1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone

C16H14BrN3O — CID 594995

IUPAC1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/b18-16+
InChIKeyPUVXHJNHJICBBO-FBMGVBCBSA-N
MW344.21 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone

1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone (PubChem CID 594995) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
PubChem CID594995
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/b18-16+
InChIKeyPUVXHJNHJICBBO-FBMGVBCBSA-N
XLogP3.10
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone (CID 594995) is 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone is [H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
The InChIKey is PUVXHJNHJICBBO-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3/b18-16+.
What are the key properties of 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone?
1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone has a molecular weight of 344.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 594995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).