1-(2,4-dinitrophenyl)benzimidazole

C13H8N4O4 — CID 2831910

IUPAC1-(2,4-dinitrophenyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(-n2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-5-6-12(13(7-9)17(20)21)15-8-14-10-3-1-2-4-11(10)15/h1-8H
InChIKeyBWCDDXLZYJWWJG-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.84
Rot. Bonds3

About 1-(2,4-dinitrophenyl)benzimidazole

1-(2,4-dinitrophenyl)benzimidazole (PubChem CID 2831910) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)benzimidazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)benzimidazole
PubChem CID2831910
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name1-(2,4-dinitrophenyl)benzimidazole
SMILESO=[N+]([O-])c1ccc(-n2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-5-6-12(13(7-9)17(20)21)15-8-14-10-3-1-2-4-11(10)15/h1-8H
InChIKeyBWCDDXLZYJWWJG-UHFFFAOYSA-N
XLogP2.84
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

5-Nitrobenzimidazole
CID 7195
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
1-Phenyl-1H-benzoimidazole
CID 606669
2-Guanidino-5-nitrobenzimidazole
CID 3246448
1H-Benzimidazole, 6-nitro-, nitrate (1:1)
CID 119743
4-(1H-1,3-benzodiazol-1-yl)aniline
CID 5328453
1-Methyl-2-nitro-1H-benzimidazole
CID 145807
1-phenyl-1H-1,3-benzodiazol-5-amine
CID 965312
1-methyl-1H-1,3-benzodiazol-5-amine
CID 315499
5-Nitro-1-phenylbenzimidazole
CID 739094
1-(2-nitrophenyl)-1H-1,3-benzodiazole
CID 794657
1-[4-[(1-Methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 938744

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)benzimidazole?
The IUPAC name of 1-(2,4-dinitrophenyl)benzimidazole (CID 2831910) is 1-(2,4-dinitrophenyl)benzimidazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)benzimidazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)benzimidazole is O=[N+]([O-])c1ccc(-n2cnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)benzimidazole?
The InChIKey is BWCDDXLZYJWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-16(19)9-5-6-12(13(7-9)17(20)21)15-8-14-10-3-1-2-4-11(10)15/h1-8H.
What are the key properties of 1-(2,4-dinitrophenyl)benzimidazole?
1-(2,4-dinitrophenyl)benzimidazole has a molecular weight of 284.23 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)benzimidazole is sourced from PubChem (CID 2831910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).