3-nitrobenzimidazol-4-amine

C7H6N4O2 — CID 141011963

IUPAC3-nitrobenzimidazol-4-amine
SMILESNc1cccc2ncn([N+](=O)[O-])c12
InChIInChI=1S/C7H6N4O2/c8-5-2-1-3-6-7(5)10(4-9-6)11(12)13/h1-4H,8H2
InChIKeyUFEWICBPPDIXGA-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.66
Rot. Bonds1

About 3-nitrobenzimidazol-4-amine

3-nitrobenzimidazol-4-amine (PubChem CID 141011963) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-nitrobenzimidazol-4-amine.

Molecular Properties

Compound Name3-nitrobenzimidazol-4-amine
PubChem CID141011963
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name3-nitrobenzimidazol-4-amine
SMILESNc1cccc2ncn([N+](=O)[O-])c12
InChIInChI=1S/C7H6N4O2/c8-5-2-1-3-6-7(5)10(4-9-6)11(12)13/h1-4H,8H2
InChIKeyUFEWICBPPDIXGA-UHFFFAOYSA-N
XLogP0.66
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.66
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzimidazol-4-amine?
The IUPAC name of 3-nitrobenzimidazol-4-amine (CID 141011963) is 3-nitrobenzimidazol-4-amine.
What is the SMILES notation for 3-nitrobenzimidazol-4-amine?
The canonical SMILES for 3-nitrobenzimidazol-4-amine is Nc1cccc2ncn([N+](=O)[O-])c12.
What is the InChIKey of 3-nitrobenzimidazol-4-amine?
The InChIKey is UFEWICBPPDIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-5-2-1-3-6-7(5)10(4-9-6)11(12)13/h1-4H,8H2.
What are the key properties of 3-nitrobenzimidazol-4-amine?
3-nitrobenzimidazol-4-amine has a molecular weight of 178.15 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzimidazol-4-amine is sourced from PubChem (CID 141011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).