2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide

C23H21BrN4O3 — CID 2881369

IUPAC2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1C
InChIInChI=1S/C23H20N4O3.BrH/c1-16-6-2-3-7-18(16)14-25-20-8-4-5-9-21(20)26(23(25)24)15-22(28)17-10-12-19(13-11-17)27(29)30;/h2-13,24H,14-15H2,1H3;1H/b24-23-;
InChIKeyKPUVZERXQJWFMI-DCXSSQDFSA-N
MW481.35 g/mol
LogP4.65
Rot. Bonds6

About 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide

2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (PubChem CID 2881369) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
PubChem CID2881369
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1C
InChIInChI=1S/C23H20N4O3.BrH/c1-16-6-2-3-7-18(16)14-25-20-8-4-5-9-21(20)26(23(25)24)15-22(28)17-10-12-19(13-11-17)27(29)30;/h2-13,24H,14-15H2,1H3;1H/b24-23-;
InChIKeyKPUVZERXQJWFMI-DCXSSQDFSA-N
XLogP4.65
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.65
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-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide (CID 2881369) is 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1C.
What is the InChIKey of 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
The InChIKey is KPUVZERXQJWFMI-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H20N4O3.BrH/c1-16-6-2-3-7-18(16)14-25-20-8-4-5-9-21(20)26(23(25)24)15-22(28)17-10-12-19(13-11-17)27(29)30;/h2-13,24H,14-15H2,1H3;1H/b24-23-;.
What are the key properties of 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide?
2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide has a molecular weight of 481.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2881369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).