3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile

C17H14N2O — CID 134537684

IUPAC3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile
SMILESC[C@H](c1ccccc1)N1Cc2ccc(C#N)cc2C1=O
InChIInChI=1S/C17H14N2O/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17(19)20/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyULLXEKAJJXCDQS-GFCCVEGCSA-N
MW262.31 g/mol
LogP3.28
Rot. Bonds2

About 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile

3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile (PubChem CID 134537684) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile
PubChem CID134537684
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile
SMILESC[C@H](c1ccccc1)N1Cc2ccc(C#N)cc2C1=O
InChIInChI=1S/C17H14N2O/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17(19)20/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyULLXEKAJJXCDQS-GFCCVEGCSA-N
XLogP3.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
CID 67252332
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546
6-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92974392
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-fluoro-3-methyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
CID 142135206
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7095190
tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
2-propan-2-yl-1H-benzo[f]isoindol-3-one
CID 12844980

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile?
The IUPAC name of 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile (CID 134537684) is 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile.
What is the SMILES notation for 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile?
The canonical SMILES for 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile is C[C@H](c1ccccc1)N1Cc2ccc(C#N)cc2C1=O.
What is the InChIKey of 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile?
The InChIKey is ULLXEKAJJXCDQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17(19)20/h2-9,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile?
3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile is sourced from PubChem (CID 134537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).