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

C17H17BrN4O3 — CID 2881349

IUPAC2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3.BrH/c1-2-19-14-8-3-4-9-15(14)20(17(19)18)11-16(22)12-6-5-7-13(10-12)21(23)24;/h3-10,18H,2,11H2,1H3;1H/b18-17+;
InChIKeyRVWJLGAQILPJAM-ZAGWXBKKSA-N
MW405.25 g/mol
LogP3.31
Rot. Bonds5

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

2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 2881349) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID2881349
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3.BrH/c1-2-19-14-8-3-4-9-15(14)20(17(19)18)11-16(22)12-6-5-7-13(10-12)21(23)24;/h3-10,18H,2,11H2,1H3;1H/b18-17+;
InChIKeyRVWJLGAQILPJAM-ZAGWXBKKSA-N
XLogP3.31
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.31
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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Related Compounds

1-(4-fluorophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide
CID 24761194
2-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-1-phenyl-ethanone
CID 2852336
2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-1-(3-nitrophenyl)ethanone hydrobromide
CID 2881787
2-(2-imino-3-(4-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-1-(4-nitrophenyl)ethanone hydrobromide
CID 15944877
5-[5-Benzoyl-3-(4-cyanobutyl)-2-iminobenzimidazol-1-yl]pentanenitrile
CID 72197493
2-(3-allyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-phenylethanone hydrobromide
CID 2859255
2-(3-Amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 23724302
2-[3-(2-Diethylamino-ethyl)-2-imino-2,3-dihydro-benzoimidazol-1-yl]-1-p-tolyl-ethanone
CID 2849764
2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)-1-(4-nitrophenyl)ethanone
CID 2852956
2-(2-imino-3-(2-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-1-(4-nitrophenyl)ethanone hydrobromide
CID 2881369
2-(3-allyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-(3-nitrophenyl)ethanone hydrobromide
CID 2881390
2-(3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-(3-nitrophenyl)ethanone hydrobromide
CID 2881687

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (CID 2881349) is 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is RVWJLGAQILPJAM-ZAGWXBKKSA-N. The full InChI is InChI=1S/C17H16N4O3.BrH/c1-2-19-14-8-3-4-9-15(14)20(17(19)18)11-16(22)12-6-5-7-13(10-12)21(23)24;/h3-10,18H,2,11H2,1H3;1H/b18-17+;.
What are the key properties of 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 405.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2881349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).