4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile

C13H14N2O — CID 562542

IUPAC4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(=NO)CC1
InChIInChI=1S/C13H14N2O/c14-10-13(11-4-2-1-3-5-11)8-6-12(15-16)7-9-13/h1-5,16H,6-9H2/b15-12-
InChIKeyIHEYHDNQIOYVLT-QINSGFPZSA-N
MW214.27 g/mol
LogP2.85
Rot. Bonds1

About 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile

4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile (PubChem CID 562542) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile
PubChem CID562542
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(=NO)CC1
InChIInChI=1S/C13H14N2O/c14-10-13(11-4-2-1-3-5-11)8-6-12(15-16)7-9-13/h1-5,16H,6-9H2/b15-12-
InChIKeyIHEYHDNQIOYVLT-QINSGFPZSA-N
XLogP2.85
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile (CID 562542) is 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile is N#CC1(c2ccccc2)CCC(=NO)CC1.
What is the InChIKey of 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is IHEYHDNQIOYVLT-QINSGFPZSA-N. The full InChI is InChI=1S/C13H14N2O/c14-10-13(11-4-2-1-3-5-11)8-6-12(15-16)7-9-13/h1-5,16H,6-9H2/b15-12-.
What are the key properties of 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile?
4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 562542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).