3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline

C15H14N4O2 — CID 80841729

IUPAC3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(-n2cnc3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O2/c1-2-16-11-7-12(9-13(8-11)19(20)21)18-10-17-14-5-3-4-6-15(14)18/h3-10,16H,2H2,1H3
InChIKeyXIQQJKDYYFNPCR-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.37
Rot. Bonds4

About 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline

3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline (PubChem CID 80841729) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline
PubChem CID80841729
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline
SMILESCCNc1cc(-n2cnc3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O2/c1-2-16-11-7-12(9-13(8-11)19(20)21)18-10-17-14-5-3-4-6-15(14)18/h3-10,16H,2H2,1H3
InChIKeyXIQQJKDYYFNPCR-UHFFFAOYSA-N
XLogP3.37
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline
CID 80857632
6-(benzimidazol-1-yl)-N-ethyl-5-nitropyridin-2-amine
CID 80841846
1-(2,6-difluoro-4-nitrophenyl)benzimidazole
CID 103828373
1-(3-ethoxy-4-nitrophenyl)benzimidazole
CID 115885942
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
5-(benzimidazol-1-yl)-2-nitroaniline
CID 10354943
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
8-[3-(ethylamino)-5-nitrophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80818737
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
1-[3-(ethylamino)-5-nitrophenyl]-3-methylpyrrolidin-3-ol
CID 103358917
6-(benzimidazol-1-yl)-3,5-dichloro-N-ethylpyridin-2-amine
CID 102760242

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline?
The IUPAC name of 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline (CID 80841729) is 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline is CCNc1cc(-n2cnc3ccccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline?
The InChIKey is XIQQJKDYYFNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-2-16-11-7-12(9-13(8-11)19(20)21)18-10-17-14-5-3-4-6-15(14)18/h3-10,16H,2H2,1H3.
What are the key properties of 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline?
3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline has a molecular weight of 282.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline is sourced from PubChem (CID 80841729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).