2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide

C22H19BrN4O3 — CID 2881687

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18N4O3.BrH/c23-22-24(14-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25(22)15-21(27)17-9-6-10-18(13-17)26(28)29;/h1-13,23H,14-15H2;1H/b23-22-;
InChIKeyGQMGMNBIQJOBLX-YJACDMIVSA-N
MW467.32 g/mol
LogP4.34
Rot. Bonds6

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 2881687) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID2881687
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H18N4O3.BrH/c23-22-24(14-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25(22)15-21(27)17-9-6-10-18(13-17)26(28)29;/h1-13,23H,14-15H2;1H/b23-22-;
InChIKeyGQMGMNBIQJOBLX-YJACDMIVSA-N
XLogP4.34
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (CID 2881687) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is GQMGMNBIQJOBLX-YJACDMIVSA-N. The full InChI is InChI=1S/C22H18N4O3.BrH/c23-22-24(14-16-7-2-1-3-8-16)19-11-4-5-12-20(19)25(22)15-21(27)17-9-6-10-18(13-17)26(28)29;/h1-13,23H,14-15H2;1H/b23-22-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 467.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2881687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).