N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine

C19H20N4O2 — CID 2856523

IUPACN-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIInChI=1S/C19H20N4O2/c1-13-5-7-14(8-6-13)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3
InChIKeyQXFHLLATYJOLGL-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.56
Rot. Bonds3

About N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine

N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine (PubChem CID 2856523) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine
PubChem CID2856523
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine
SMILESCc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIInChI=1S/C19H20N4O2/c1-13-5-7-14(8-6-13)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3
InChIKeyQXFHLLATYJOLGL-UHFFFAOYSA-N
XLogP3.56
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The IUPAC name of N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine (CID 2856523) is N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The canonical SMILES for N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine is Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The InChIKey is QXFHLLATYJOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-5-7-14(8-6-13)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3.
What are the key properties of N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine?
N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine has a molecular weight of 336.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-amine is sourced from PubChem (CID 2856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).