3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile

C11H19NO — CID 67064815

IUPAC3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile
SMILESCC1CC(C)(C)CC1C(C#N)CO
InChIInChI=1S/C11H19NO/c1-8-4-11(2,3)5-10(8)9(6-12)7-13/h8-10,13H,4-5,7H2,1-3H3
InChIKeyFZAHLQFUZFLPAC-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.19
Rot. Bonds2

About 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile

3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile (PubChem CID 67064815) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile
PubChem CID67064815
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile
SMILESCC1CC(C)(C)CC1C(C#N)CO
InChIInChI=1S/C11H19NO/c1-8-4-11(2,3)5-10(8)9(6-12)7-13/h8-10,13H,4-5,7H2,1-3H3
InChIKeyFZAHLQFUZFLPAC-UHFFFAOYSA-N
XLogP2.19
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3-Trimethylcyclopentaneethanol
CID 103623
4-Tert-butyl-1-(hydroxymethyl)cyclohexane-1-carbonitrile
CID 12173761
4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile
CID 12964942
2-[(1R,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]acetonitrile
CID 101966598
2-[(1S,3S)-3-hydroxy-1,2,2-trimethylcyclopentyl]acetonitrile
CID 101966599
2-(3-Hydroxy-1,2,2-trimethylcyclopentyl)acetonitrile
CID 130143576
(2S)-2-cyclopentyl-5-hydroxyhexanenitrile
CID 138964008
8-Hydroxy-2,2,6-trimethyloctanenitrile
CID 176435215
beta,2,2,4-Tetramethylcyclopentanepropanol
CID 11971332
1-(3-Fluoro-2-hydroxypropyl)-2-methylcyclopentane-1-carbonitrile
CID 130963439
1-(3-Fluoro-2-hydroxypropyl)-3-methylcyclopentane-1-carbonitrile
CID 131139367
trans-(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentane-1-carbonitrile
CID 15374295

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile?
The IUPAC name of 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile (CID 67064815) is 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile?
The canonical SMILES for 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile is CC1CC(C)(C)CC1C(C#N)CO.
What is the InChIKey of 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile?
The InChIKey is FZAHLQFUZFLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-4-11(2,3)5-10(8)9(6-12)7-13/h8-10,13H,4-5,7H2,1-3H3.
What are the key properties of 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile?
3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2,4,4-trimethylcyclopentyl)propanenitrile is sourced from PubChem (CID 67064815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).