3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile

C11H18N2O — CID 88510648

IUPAC3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile
SMILESCC1CCCC(C(C)CC#N)C1=NO
InChIInChI=1S/C11H18N2O/c1-8(6-7-12)10-5-3-4-9(2)11(10)13-14/h8-10,14H,3-6H2,1-2H3
InChIKeyFVIWAGOIZNALIL-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.80
Rot. Bonds2

About 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile

3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile (PubChem CID 88510648) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile.

Molecular Properties

Compound Name3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile
PubChem CID88510648
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile
SMILESCC1CCCC(C(C)CC#N)C1=NO
InChIInChI=1S/C11H18N2O/c1-8(6-7-12)10-5-3-4-9(2)11(10)13-14/h8-10,14H,3-6H2,1-2H3
InChIKeyFVIWAGOIZNALIL-UHFFFAOYSA-N
XLogP2.80
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.80
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 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile?
The IUPAC name of 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile (CID 88510648) is 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile.
What is the SMILES notation for 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile?
The canonical SMILES for 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile is CC1CCCC(C(C)CC#N)C1=NO.
What is the InChIKey of 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile?
The InChIKey is FVIWAGOIZNALIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(6-7-12)10-5-3-4-9(2)11(10)13-14/h8-10,14H,3-6H2,1-2H3.
What are the key properties of 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile?
3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile has a molecular weight of 194.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyimino-3-methylcyclohexyl)butanenitrile is sourced from PubChem (CID 88510648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).