trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile

C10H17NO — CID 71415303

IUPACtrans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
SMILESCCCC[C@H]1CCC[C@]1(O)C#N
InChIInChI=1S/C10H17NO/c1-2-3-5-9-6-4-7-10(9,12)8-11/h9,12H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyBPGMMOKNYWTRSX-UWVGGRQHSA-N
MW167.25 g/mol
LogP2.23
Rot. Bonds3

About trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile

trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile (PubChem CID 71415303) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
PubChem CID71415303
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Nametrans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
SMILESCCCC[C@H]1CCC[C@]1(O)C#N
InChIInChI=1S/C10H17NO/c1-2-3-5-9-6-4-7-10(9,12)8-11/h9,12H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyBPGMMOKNYWTRSX-UWVGGRQHSA-N
XLogP2.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octanenitrile, 7-hydroxy-3,7-dimethyl-
CID 111369
(3S)-3-cyclohexyl-3-hydroxybutanenitrile
CID 67506067
1-Hydroxy-2,2,5-trimethylcyclopentanecarbonitrile
CID 89600898
2-(1-Hydroxycyclohexyl)butanenitrile
CID 10012284
1-Hydroxy-2-methylcyclopentane-1-carbonitrile
CID 12743655
5-Cyclopentyl-5-hydroxyhexanenitrile
CID 18433865
2-Cyclohexyl-2-hydroxypropanenitrile
CID 20294935
Cyclopentanecarbonitrile, 1-hydroxy-2-isopropyl-
CID 45095912
2-Cyclopentyl-2-hydroxypropanenitrile
CID 62633021
3-Cyclohexyl-3-hydroxybutanenitrile
CID 67506068
4,4-Dihydroxy-4-(2-pentylcyclopentyl)butanenitrile
CID 68139358
2-(1-Hydroxycyclohexyl)heptanenitrile
CID 69180459

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile (CID 71415303) is trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile is CCCC[C@H]1CCC[C@]1(O)C#N.
What is the InChIKey of trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile?
The InChIKey is BPGMMOKNYWTRSX-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-5-9-6-4-7-10(9,12)8-11/h9,12H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile?
trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile is sourced from PubChem (CID 71415303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).