N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine

C18H24N4O3 — CID 2856552

IUPACN-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine
SMILESO=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)/C1=N\C1CCCCC1
InChIInChI=1S/C18H24N4O3/c23-21-14-9-10-15(22(24)25)16(19-13-7-3-1-4-8-13)17(14)20-18(21)11-5-2-6-12-18/h9-10,13,23H,1-8,11-12H2/b19-16-
InChIKeySQTZSGDDZUATET-MNDPQUGUSA-N
MW344.42 g/mol
LogP3.62
Rot. Bonds2

About N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine

N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine (PubChem CID 2856552) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine.

Molecular Properties

Compound NameN-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine
PubChem CID2856552
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine
SMILESO=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)/C1=N\C1CCCCC1
InChIInChI=1S/C18H24N4O3/c23-21-14-9-10-15(22(24)25)16(19-13-7-3-1-4-8-13)17(14)20-18(21)11-5-2-6-12-18/h9-10,13,23H,1-8,11-12H2/b19-16-
InChIKeySQTZSGDDZUATET-MNDPQUGUSA-N
XLogP3.62
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine?
The IUPAC name of N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine (CID 2856552) is N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine.
What is the SMILES notation for N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine?
The canonical SMILES for N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine is O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)/C1=N\C1CCCCC1.
What is the InChIKey of N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine?
The InChIKey is SQTZSGDDZUATET-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-21-14-9-10-15(22(24)25)16(19-13-7-3-1-4-8-13)17(14)20-18(21)11-5-2-6-12-18/h9-10,13,23H,1-8,11-12H2/b19-16-.
What are the key properties of N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine?
N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine has a molecular weight of 344.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine is sourced from PubChem (CID 2856552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).