5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine

C18H17N5O4 — CID 2842239

IUPAC5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIInChI=1S/C18H17N5O4/c24-22(25)13-6-4-12(5-7-13)19-17-15(23(26)27)9-8-14-16(17)21-18(20-14)10-2-1-3-11-18/h4-9,19H,1-3,10-11H2
InChIKeyNTLGLLUFNPMSHA-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.16
Rot. Bonds4

About 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine

5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine (PubChem CID 2842239) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine
PubChem CID2842239
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIInChI=1S/C18H17N5O4/c24-22(25)13-6-4-12(5-7-13)19-17-15(23(26)27)9-8-14-16(17)21-18(20-14)10-2-1-3-11-18/h4-9,19H,1-3,10-11H2
InChIKeyNTLGLLUFNPMSHA-UHFFFAOYSA-N
XLogP3.16
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The IUPAC name of 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine (CID 2842239) is 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine.
What is the SMILES notation for 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The canonical SMILES for 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine is O=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1.
What is the InChIKey of 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine?
The InChIKey is NTLGLLUFNPMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c24-22(25)13-6-4-12(5-7-13)19-17-15(23(26)27)9-8-14-16(17)21-18(20-14)10-2-1-3-11-18/h4-9,19H,1-3,10-11H2.
What are the key properties of 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine?
5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine has a molecular weight of 367.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-nitrophenyl)spiro[benzimidazole-2,1'-cyclohexane]-4-amine is sourced from PubChem (CID 2842239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).