benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride

C45H39BrClN9O5 — CID 161045377

IUPACbenzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride
SMILESCl.Nc1ccccc1-c1cnc(-c2ccccc2)[nH]1.O=C(CBr)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1-c1cnc(-c2ccccc2)[nH]1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C15H11N3O2.C15H13N3.C8H6BrNO3.C7H8N2.ClH/c19-18(20)14-9-5-4-8-12(14)13-10-16-15(17-13)11-6-2-1-3-7-11;16-13-9-5-4-8-12(13)14-10-17-15(18-14)11-6-2-1-3-7-11;9-5-8(11)6-3-1-2-4-7(6)10(12)13;8-7(9)6-4-2-1-3-5-6;/h1-10H,(H,16,17);1-10H,16H2,(H,17,18);1-4H,5H2;1-5H,(H3,8,9);1H
InChIKeyHLXQZTDXVZJREI-UHFFFAOYSA-N
MW901.22 g/mol
LogP10.54
Rot. Bonds9

About benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride

benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride (PubChem CID 161045377) has the molecular formula C45H39BrClN9O5 and a molecular weight of 901.22 g/mol. Its IUPAC name is benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride.

Molecular Properties

Compound Namebenzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride
PubChem CID161045377
Molecular FormulaC45H39BrClN9O5
Molecular Weight901.22 g/mol
Exact Mass899.19
IUPAC Namebenzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride
SMILESCl.Nc1ccccc1-c1cnc(-c2ccccc2)[nH]1.O=C(CBr)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1-c1cnc(-c2ccccc2)[nH]1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C15H11N3O2.C15H13N3.C8H6BrNO3.C7H8N2.ClH/c19-18(20)14-9-5-4-8-12(14)13-10-16-15(17-13)11-6-2-1-3-7-11;16-13-9-5-4-8-12(13)14-10-17-15(18-14)11-6-2-1-3-7-11;9-5-8(11)6-3-1-2-4-7(6)10(12)13;8-7(9)6-4-2-1-3-5-6;/h1-10H,(H,16,17);1-10H,16H2,(H,17,18);1-4H,5H2;1-5H,(H3,8,9);1H
InChIKeyHLXQZTDXVZJREI-UHFFFAOYSA-N
XLogP10.54
TPSA236.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.22
LogP ≤ 510.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one
CID 157191834
2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate
CID 19376552
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
CID 160887992
6-(2-nitrophenoxy)pyridine-3-carboximidamide
CID 54915069
4-[2-[1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzamide
CID 77106448
4-amino-2-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 116647923
1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]propan-2-amine
CID 60843194
2-(2-nitrophenoxy)pyridine-3-carboximidamide;hydrochloride
CID 82240737
2,5-diphenyl-1H-imidazole;1H-pyrrole
CID 174802105
benzenecarboximidamide;1H-pyrrole
CID 158593667

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride?
The IUPAC name of benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride (CID 161045377) is benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride.
What is the SMILES notation for benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride?
The canonical SMILES for benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride is Cl.Nc1ccccc1-c1cnc(-c2ccccc2)[nH]1.O=C(CBr)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1-c1cnc(-c2ccccc2)[nH]1.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride?
The InChIKey is HLXQZTDXVZJREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.C15H13N3.C8H6BrNO3.C7H8N2.ClH/c19-18(20)14-9-5-4-8-12(14)13-10-16-15(17-13)11-6-2-1-3-7-11;16-13-9-5-4-8-12(13)14-10-17-15(18-14)11-6-2-1-3-7-11;9-5-8(11)6-3-1-2-4-7(6)10(12)13;8-7(9)6-4-2-1-3-5-6;/h1-10H,(H,16,17);1-10H,16H2,(H,17,18);1-4H,5H2;1-5H,(H3,8,9);1H.
What are the key properties of benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride?
benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride has a molecular weight of 901.22 g/mol, XLogP of 10.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride is sourced from PubChem (CID 161045377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).