2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol

C18H26N2O3 — CID 4044083

IUPAC2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol
SMILESCCCCCC1CCC(/N=C/c2cccc([N+](=O)[O-])c2O)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-6-14-9-11-16(12-10-14)19-13-15-7-5-8-17(18(15)21)20(22)23/h5,7-8,13-14,16,21H,2-4,6,9-12H2,1H3/b19-13+
InChIKeyWOQLUMOZHNWQPK-CPNJWEJPSA-N
MW318.42 g/mol
LogP4.86
Rot. Bonds7

About 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol

2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol (PubChem CID 4044083) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol
PubChem CID4044083
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol
SMILESCCCCCC1CCC(/N=C/c2cccc([N+](=O)[O-])c2O)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-6-14-9-11-16(12-10-14)19-13-15-7-5-8-17(18(15)21)20(22)23/h5,7-8,13-14,16,21H,2-4,6,9-12H2,1H3/b19-13+
InChIKeyWOQLUMOZHNWQPK-CPNJWEJPSA-N
XLogP4.86
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4197792
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone
CID 12040484
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
4-tert-butyl-2-chloro-6-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenolate
CID 135682524

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol?
The IUPAC name of 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol (CID 4044083) is 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol.
What is the SMILES notation for 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol?
The canonical SMILES for 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol is CCCCCC1CCC(/N=C/c2cccc([N+](=O)[O-])c2O)CC1.
What is the InChIKey of 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol?
The InChIKey is WOQLUMOZHNWQPK-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-6-14-9-11-16(12-10-14)19-13-15-7-5-8-17(18(15)21)20(22)23/h5,7-8,13-14,16,21H,2-4,6,9-12H2,1H3/b19-13+.
What are the key properties of 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol?
2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol has a molecular weight of 318.42 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-pentylcyclohexyl)iminomethyl]phenol is sourced from PubChem (CID 4044083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).