5-nitro-1-phenylbenzimidazole

C13H9N3O2 — CID 739094

IUPAC5-nitro-1-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C13H9N3O2/c17-16(18)11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9H
InChIKeyYXIZJJZDLDWOFR-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.93
Rot. Bonds2

About 5-nitro-1-phenylbenzimidazole

5-nitro-1-phenylbenzimidazole (PubChem CID 739094) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-nitro-1-phenylbenzimidazole.

Molecular Properties

Compound Name5-nitro-1-phenylbenzimidazole
PubChem CID739094
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name5-nitro-1-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C13H9N3O2/c17-16(18)11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9H
InChIKeyYXIZJJZDLDWOFR-UHFFFAOYSA-N
XLogP2.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
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
2-Methyl-5-nitrobenzimidazole
CID 74524
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
2-Amino-5-nitrobenzimidazole
CID 5220052
N-hydroxy-MeIQx
CID 115104
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-nitrobenzimidazole
CID 492670
5-Nitro-2-(4-pyridinyl)-1H-benzimidazole
CID 617535
1-(3-Methylphenyl)-1H-benzimidazol-5-amine
CID 1510981

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-phenylbenzimidazole?
The IUPAC name of 5-nitro-1-phenylbenzimidazole (CID 739094) is 5-nitro-1-phenylbenzimidazole.
What is the SMILES notation for 5-nitro-1-phenylbenzimidazole?
The canonical SMILES for 5-nitro-1-phenylbenzimidazole is O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 5-nitro-1-phenylbenzimidazole?
The InChIKey is YXIZJJZDLDWOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-16(18)11-6-7-13-12(8-11)14-9-15(13)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 5-nitro-1-phenylbenzimidazole?
5-nitro-1-phenylbenzimidazole has a molecular weight of 239.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-phenylbenzimidazole is sourced from PubChem (CID 739094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).