3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile

C13H15NO — CID 125426912

IUPAC3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
SMILESC[C@@H]1CCC[C@]1(O)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO/c1-10-4-3-7-13(10,15)12-6-2-5-11(8-12)9-14/h2,5-6,8,10,15H,3-4,7H2,1H3/t10-,13-/m1/s1
InChIKeyOYCXERHTPDZLNM-ZWNOBZJWSA-N
MW201.27 g/mol
LogP2.57
Rot. Bonds1

About 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile

3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile (PubChem CID 125426912) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
PubChem CID125426912
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
SMILESC[C@@H]1CCC[C@]1(O)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO/c1-10-4-3-7-13(10,15)12-6-2-5-11(8-12)9-14/h2,5-6,8,10,15H,3-4,7H2,1H3/t10-,13-/m1/s1
InChIKeyOYCXERHTPDZLNM-ZWNOBZJWSA-N
XLogP2.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2R)-2-methyl-1-(3-methylphenyl)cyclopentan-1-ol
CID 124509204
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
1-(3-cyclobutylphenyl)-2-methylcyclopentan-1-ol
CID 114601384
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616
2-methyl-1-(3-propylphenyl)cyclopentan-1-ol
CID 116542607
2-methyl-1-[3-(2-methylpropyl)phenyl]cyclopentan-1-ol
CID 116542606
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153277604
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
2-methyl-1-pyridin-3-ylcyclopentan-1-ol
CID 65049879
1-(3,5-dimethylphenyl)-2-methylcyclopentan-1-ol
CID 65049827
3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
CID 121450261

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile?
The IUPAC name of 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile (CID 125426912) is 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile.
What is the SMILES notation for 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile?
The canonical SMILES for 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile is C[C@@H]1CCC[C@]1(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile?
The InChIKey is OYCXERHTPDZLNM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-4-3-7-13(10,15)12-6-2-5-11(8-12)9-14/h2,5-6,8,10,15H,3-4,7H2,1H3/t10-,13-/m1/s1.
What are the key properties of 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile?
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile is sourced from PubChem (CID 125426912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).