2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile

C11H19NO — CID 79131410

IUPAC2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile
SMILESCC1CCC(O)(C(C)C#N)CC1C
InChIInChI=1S/C11H19NO/c1-8-4-5-11(13,6-9(8)2)10(3)7-12/h8-10,13H,4-6H2,1-3H3
InChIKeyNXPIUDCDISDBHM-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.33
Rot. Bonds1

About 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile

2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile (PubChem CID 79131410) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile
PubChem CID79131410
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile
SMILESCC1CCC(O)(C(C)C#N)CC1C
InChIInChI=1S/C11H19NO/c1-8-4-5-11(13,6-9(8)2)10(3)7-12/h8-10,13H,4-6H2,1-3H3
InChIKeyNXPIUDCDISDBHM-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-hydroxy-3-methylcyclobutyl)propanenitrile
CID 103565518
2-(1-hydroxy-4,4-dimethylcyclohexyl)propanenitrile
CID 79132400
(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol
CID 130992035
2-(1-hydroxy-3,3-dimethylcyclohexyl)propanenitrile
CID 79132289
1-amino-3,4-dimethylcyclohexane-1-carbonitrile
CID 64745262
2-(3-hydroxypiperidin-3-yl)propanenitrile
CID 79130548
2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile
CID 79133092
ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane
CID 177218946
3,4-dimethyl-1-propan-2-ylcyclohexan-1-amine
CID 64733574
2-(2-hydroxy-1,3-dihydroinden-2-yl)propanenitrile
CID 79129299
3,4-dimethyl-1-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-ol
CID 65154218
1-ethyl-3,4-dimethyl-1-propan-2-ylcyclohexane
CID 91374055

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile?
The IUPAC name of 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile (CID 79131410) is 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile?
The canonical SMILES for 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile is CC1CCC(O)(C(C)C#N)CC1C.
What is the InChIKey of 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile?
The InChIKey is NXPIUDCDISDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-4-5-11(13,6-9(8)2)10(3)7-12/h8-10,13H,4-6H2,1-3H3.
What are the key properties of 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile?
2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile is sourced from PubChem (CID 79131410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).