4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol

C12H15NO3 — CID 87991847

IUPAC4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol
SMILESO/N=C1\CCCC(c2ccc(O)cc2O)C1
InChIInChI=1S/C12H15NO3/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13-16/h4-5,7-8,14-16H,1-3,6H2/b13-9+
InChIKeyCGUIRPFOEQSKOZ-UKTHLTGXSA-N
MW221.26 g/mol
LogP2.59
Rot. Bonds1

About 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol

4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol (PubChem CID 87991847) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol
PubChem CID87991847
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol
SMILESO/N=C1\CCCC(c2ccc(O)cc2O)C1
InChIInChI=1S/C12H15NO3/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13-16/h4-5,7-8,14-16H,1-3,6H2/b13-9+
InChIKeyCGUIRPFOEQSKOZ-UKTHLTGXSA-N
XLogP2.59
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminocyclohexyl)benzene-1,3-diol
CID 20824670
4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol
CID 22337786
4-(4-hydroxyiminocyclohexyl)-3-methoxyphenol
CID 86586322
6-(4-hydroxy-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 68731128
3-(2,4-dihydroxyphenyl)-N-hydroxycyclohexane-1-carboxamide
CID 22337752
2-cyclohexyl-5-(4-cyclopentyl-3-hydroxyphenyl)phenol
CID 142370768
2,5-di(cyclononyl)phenol
CID 57426125
2,4-dihydroxy-1-[4-(sulfinatoamino)cyclohexyl]benzene;yttrium
CID 59076240
2-[4-(2,4-dihydroxyphenyl)cyclohexyl]ethylazanide;bis(yttrium)
CID 59918616
4-cyclohexyl-3-methylphenol;2-methylphenol
CID 157234017
2-cycloheptyl-5-methylphenol
CID 45096882
4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol
CID 22337810

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol?
The IUPAC name of 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol (CID 87991847) is 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol is O/N=C1\CCCC(c2ccc(O)cc2O)C1.
What is the InChIKey of 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol?
The InChIKey is CGUIRPFOEQSKOZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO3/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13-16/h4-5,7-8,14-16H,1-3,6H2/b13-9+.
What are the key properties of 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol?
4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol has a molecular weight of 221.26 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-hydroxyiminocyclohexyl]benzene-1,3-diol is sourced from PubChem (CID 87991847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).