1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile

C10H15NO2 — CID 79128992

IUPAC1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)C=O)C1
InChIInChI=1S/C10H15NO2/c1-8-3-2-4-10(5-8,7-11)9(13)6-12/h6,8-9,13H,2-5H2,1H3
InChIKeyMUYWKFAYAZZUBN-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.27
Rot. Bonds2

About 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79128992) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79128992
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)C=O)C1
InChIInChI=1S/C10H15NO2/c1-8-3-2-4-10(5-8,7-11)9(13)6-12/h6,8-9,13H,2-5H2,1H3
InChIKeyMUYWKFAYAZZUBN-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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Related Compounds

1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
CID 79127641
methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
CID 79127776
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
1-(1-hydroxypentyl)-3-methylcyclohexane-1-carbonitrile
CID 79133044
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-(1-hydroxy-2,2-dimethylpropyl)-3-methylcyclopentane-1-carbonitrile
CID 79132598
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[hydroxy-(3-propan-2-ylimidazol-4-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79127087

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile (CID 79128992) is 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)C=O)C1.
What is the InChIKey of 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is MUYWKFAYAZZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-3-2-4-10(5-8,7-11)9(13)6-12/h6,8-9,13H,2-5H2,1H3.
What are the key properties of 1-(1-hydroxy-2-oxoethyl)-3-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2-oxoethyl)-3-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)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).