(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile

C8H11NO — CID 101196365

IUPAC(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
SMILESC[C@@]1(O)C=C(C#N)CCC1
InChIInChI=1S/C8H11NO/c1-8(10)4-2-3-7(5-8)6-9/h5,10H,2-4H2,1H3/t8-/m0/s1
InChIKeyAEARFWLKPPLVMB-QMMMGPOBSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds

About (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile

(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile (PubChem CID 101196365) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
PubChem CID101196365
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile
SMILESC[C@@]1(O)C=C(C#N)CCC1
InChIInChI=1S/C8H11NO/c1-8(10)4-2-3-7(5-8)6-9/h5,10H,2-4H2,1H3/t8-/m0/s1
InChIKeyAEARFWLKPPLVMB-QMMMGPOBSA-N
XLogP1.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-hydroxy-3-methylcyclopentene-1-carbonitrile
CID 12128691
(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile
CID 135029564
1,3-Dicyanocyclohex-2-en-1-olate
CID 164668829
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)but-2-enenitrile
CID 11830571
(Z)-2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)pent-2-enenitrile
CID 12015124
2-(3-Hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
CID 12015136
(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
7-Hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)propanenitrile
CID 124113451
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)hexanenitrile
CID 124113455
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)acetonitrile
CID 124113457
2-(1-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
CID 134560305

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile?
The IUPAC name of (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile (CID 101196365) is (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile.
What is the SMILES notation for (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile?
The canonical SMILES for (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile is C[C@@]1(O)C=C(C#N)CCC1.
What is the InChIKey of (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile?
The InChIKey is AEARFWLKPPLVMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NO/c1-8(10)4-2-3-7(5-8)6-9/h5,10H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile?
(3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methylcyclohexene-1-carbonitrile is sourced from PubChem (CID 101196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).