N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine

C13H9ClN4O2 — CID 24970678

IUPACN-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h1-7H,(H2,15,16,17)
InChIKeyPXKLOZCDWJJDCY-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.87
Rot. Bonds3

About N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine

N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 24970678) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID24970678
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC NameN-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h1-7H,(H2,15,16,17)
InChIKeyPXKLOZCDWJJDCY-UHFFFAOYSA-N
XLogP3.87
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine (CID 24970678) is N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is PXKLOZCDWJJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(18(19)20)7-12(11)17-13/h1-7H,(H2,15,16,17).
What are the key properties of N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine?
N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 288.69 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 24970678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).