5-(benzimidazol-1-yl)-2-nitroaniline

C13H10N4O2 — CID 10354943

IUPAC5-(benzimidazol-1-yl)-2-nitroaniline
SMILESNc1cc(-n2cnc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O2/c14-10-7-9(5-6-12(10)17(18)19)16-8-15-11-3-1-2-4-13(11)16/h1-8H,14H2
InChIKeyIVPOSGHNQXTIQR-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.52
Rot. Bonds2

About 5-(benzimidazol-1-yl)-2-nitroaniline

5-(benzimidazol-1-yl)-2-nitroaniline (PubChem CID 10354943) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-(benzimidazol-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(benzimidazol-1-yl)-2-nitroaniline
PubChem CID10354943
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name5-(benzimidazol-1-yl)-2-nitroaniline
SMILESNc1cc(-n2cnc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O2/c14-10-7-9(5-6-12(10)17(18)19)16-8-15-11-3-1-2-4-13(11)16/h1-8H,14H2
InChIKeyIVPOSGHNQXTIQR-UHFFFAOYSA-N
XLogP2.52
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-nitrophenyl)benzimidazole
CID 115885942
2-amino-4-(benzimidazol-1-yl)phenol
CID 118185058
4-(benzimidazol-1-yl)-2-methoxyaniline
CID 63676519
3-(4-nitrobenzimidazol-1-yl)aniline
CID 19426006
1-(2,6-difluoro-4-nitrophenyl)benzimidazole
CID 103828373
5-(2,4-dimethylimidazol-1-yl)-2-nitroaniline
CID 10082657
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
6-(benzimidazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473415
2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile
CID 102624764
1-(3H-benzimidazol-5-yl)benzimidazole
CID 67657705
1-[4-(2-nitroprop-1-enyl)phenyl]benzimidazole
CID 54112099
4-(benzimidazol-1-yl)benzaldehyde
CID 737733

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-yl)-2-nitroaniline?
The IUPAC name of 5-(benzimidazol-1-yl)-2-nitroaniline (CID 10354943) is 5-(benzimidazol-1-yl)-2-nitroaniline.
What is the SMILES notation for 5-(benzimidazol-1-yl)-2-nitroaniline?
The canonical SMILES for 5-(benzimidazol-1-yl)-2-nitroaniline is Nc1cc(-n2cnc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(benzimidazol-1-yl)-2-nitroaniline?
The InChIKey is IVPOSGHNQXTIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-10-7-9(5-6-12(10)17(18)19)16-8-15-11-3-1-2-4-13(11)16/h1-8H,14H2.
What are the key properties of 5-(benzimidazol-1-yl)-2-nitroaniline?
5-(benzimidazol-1-yl)-2-nitroaniline has a molecular weight of 254.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-yl)-2-nitroaniline is sourced from PubChem (CID 10354943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).