1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone

C16H13N3O3 — CID 71318567

IUPAC1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C16H13N3O3/c1-10(20)12-3-5-13(6-4-12)18-11(2)17-15-9-14(19(21)22)7-8-16(15)18/h3-9H,1-2H3
InChIKeyUBLJVVIPZNBAND-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.44
Rot. Bonds3

About 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone

1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone (PubChem CID 71318567) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
PubChem CID71318567
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C16H13N3O3/c1-10(20)12-3-5-13(6-4-12)18-11(2)17-15-9-14(19(21)22)7-8-16(15)18/h3-9H,1-2H3
InChIKeyUBLJVVIPZNBAND-UHFFFAOYSA-N
XLogP3.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 51482015
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
N-(3-acetylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 40723784
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699
N-ethyl-4-(5-fluoro-2-methylbenzimidazol-1-yl)benzamide
CID 58284883
2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
CID 158432940

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone (CID 71318567) is 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2c(C)nc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone?
The InChIKey is UBLJVVIPZNBAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10(20)12-3-5-13(6-4-12)18-11(2)17-15-9-14(19(21)22)7-8-16(15)18/h3-9H,1-2H3.
What are the key properties of 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone?
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone has a molecular weight of 295.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 71318567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).