4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile

C19H17NO2 — CID 57412903

IUPAC4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H](O)[C@@H]3CCCC3=O)cc2)cc1
InChIInChI=1S/C19H17NO2/c20-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19(22)17-2-1-3-18(17)21/h4-11,17,19,22H,1-3H2/t17-,19+/m1/s1
InChIKeyJEAZEPMQZCOHJF-MJGOQNOKSA-N
MW291.35 g/mol
LogP3.63
Rot. Bonds3

About 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile

4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile (PubChem CID 57412903) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
PubChem CID57412903
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H](O)[C@@H]3CCCC3=O)cc2)cc1
InChIInChI=1S/C19H17NO2/c20-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19(22)17-2-1-3-18(17)21/h4-11,17,19,22H,1-3H2/t17-,19+/m1/s1
InChIKeyJEAZEPMQZCOHJF-MJGOQNOKSA-N
XLogP3.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile (CID 57412903) is 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc([C@H](O)[C@@H]3CCCC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile?
The InChIKey is JEAZEPMQZCOHJF-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H17NO2/c20-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19(22)17-2-1-3-18(17)21/h4-11,17,19,22H,1-3H2/t17-,19+/m1/s1.
What are the key properties of 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile?
4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57412903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).