6-nitro-N-phenyl-1H-benzimidazol-2-amine

C13H10N4O2 — CID 12853467

IUPAC6-nitro-N-phenyl-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N4O2/c18-17(19)10-6-7-11-12(8-10)16-13(15-11)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16)
InChIKeyBCONSHZHRMDXFX-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.21
Rot. Bonds3

About 6-nitro-N-phenyl-1H-benzimidazol-2-amine

6-nitro-N-phenyl-1H-benzimidazol-2-amine (PubChem CID 12853467) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 6-nitro-N-phenyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-phenyl-1H-benzimidazol-2-amine
PubChem CID12853467
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name6-nitro-N-phenyl-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccccc3)[nH]c2c1
InChIInChI=1S/C13H10N4O2/c18-17(19)10-6-7-11-12(8-10)16-13(15-11)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16)
InChIKeyBCONSHZHRMDXFX-UHFFFAOYSA-N
XLogP3.21
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
CID 24260
2-Guanidino-5-nitrobenzimidazole
CID 3246448
2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
5-Amino-2-(trifluoromethyl)benzimidazole
CID 19345
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
1H-Benzimidazole, 6-nitro-, nitrate (1:1)
CID 119743
6-Nitro-2-(phenylmethyl)-1H-benzimidazole
CID 23578
N-(1H-Benzoimidazol-2-yl)-benzene-1,2-diamine
CID 672245
2-Guanidinobenzimidazole
CID 36149
1H-1,3-benzodiazole-5,6-diamine
CID 2773193

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-phenyl-1H-benzimidazol-2-amine?
The IUPAC name of 6-nitro-N-phenyl-1H-benzimidazol-2-amine (CID 12853467) is 6-nitro-N-phenyl-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-nitro-N-phenyl-1H-benzimidazol-2-amine?
The canonical SMILES for 6-nitro-N-phenyl-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(Nc3ccccc3)[nH]c2c1.
What is the InChIKey of 6-nitro-N-phenyl-1H-benzimidazol-2-amine?
The InChIKey is BCONSHZHRMDXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-17(19)10-6-7-11-12(8-10)16-13(15-11)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16).
What are the key properties of 6-nitro-N-phenyl-1H-benzimidazol-2-amine?
6-nitro-N-phenyl-1H-benzimidazol-2-amine has a molecular weight of 254.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-phenyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 12853467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).