2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol

C24H31NO4 — CID 159298843

IUPAC2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
SMILESO=[N+]([O-])c1cccc(C2CCCCC2)c1O.Oc1ccccc1C1CCCCC1
InChIInChI=1S/C12H15NO3.C12H16O/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4,7-9,14H,1-3,5-6H2;4-5,8-10,13H,1-3,6-7H2
InChIKeyLBBMQOSIUPVKHB-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.79
Rot. Bonds3

About 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol

2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol (PubChem CID 159298843) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol.

Molecular Properties

Compound Name2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
PubChem CID159298843
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
SMILESO=[N+]([O-])c1cccc(C2CCCCC2)c1O.Oc1ccccc1C1CCCCC1
InChIInChI=1S/C12H15NO3.C12H16O/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4,7-9,14H,1-3,5-6H2;4-5,8-10,13H,1-3,6-7H2
InChIKeyLBBMQOSIUPVKHB-UHFFFAOYSA-N
XLogP6.79
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.79
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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Related Compounds

2-cyclododecylphenol
CID 22381643
1-cyclohexylnaphthalene;2,4,6-trinitrophenol
CID 44721829
N-cyclohexylcyclohexanamine;2-nitrophenol
CID 14647254
2,6-di(cyclobutyl)phenol
CID 57426118
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
3-cyclopentyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 146178995
2,6-di(cycloheptyl)aniline
CID 156891849
5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 138811069
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-cycloheptylbenzonitrile
CID 117288835
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol?
The IUPAC name of 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol (CID 159298843) is 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol.
What is the SMILES notation for 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol?
The canonical SMILES for 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol is O=[N+]([O-])c1cccc(C2CCCCC2)c1O.Oc1ccccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol?
The InChIKey is LBBMQOSIUPVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C12H16O/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4,7-9,14H,1-3,5-6H2;4-5,8-10,13H,1-3,6-7H2.
What are the key properties of 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol?
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol has a molecular weight of 397.52 g/mol, XLogP of 6.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol is sourced from PubChem (CID 159298843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).