1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile

C10H15NO2 — CID 79127641

IUPAC1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)C=O)CC1
InChIInChI=1S/C10H15NO2/c1-8-2-4-10(7-11,5-3-8)9(13)6-12/h6,8-9,13H,2-5H2,1H3
InChIKeyQSPHHYWHSLDMIQ-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.27
Rot. Bonds2

About 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79127641) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79127641
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)C=O)CC1
InChIInChI=1S/C10H15NO2/c1-8-2-4-10(7-11,5-3-8)9(13)6-12/h6,8-9,13H,2-5H2,1H3
InChIKeyQSPHHYWHSLDMIQ-UHFFFAOYSA-N
XLogP1.27
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile (CID 79127641) is 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C(O)C=O)CC1.
What is the InChIKey of 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is QSPHHYWHSLDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-2-4-10(7-11,5-3-8)9(13)6-12/h6,8-9,13H,2-5H2,1H3.
What are the key properties of 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 181.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79127641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).