4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile

C16H11NO2 — CID 7055598

IUPAC4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)15-9-13-3-1-2-4-14(13)16(18)19-15/h1-8,15H,9H2/t15-/m0/s1
InChIKeyIQGUAINGPUINCC-HNNXBMFYSA-N
MW249.27 g/mol
LogP3.01
Rot. Bonds1

About 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile

4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile (PubChem CID 7055598) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
PubChem CID7055598
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)15-9-13-3-1-2-4-14(13)16(18)19-15/h1-8,15H,9H2/t15-/m0/s1
InChIKeyIQGUAINGPUINCC-HNNXBMFYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
CID 91927950
2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
CID 124931713
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
CID 151580211
(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 18289286
4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 10635397
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
6,7-difluoro-3-phenyl-3,4-dihydroisochromen-1-one
CID 114517364
N-(4-cyanophenyl)-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677837

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile?
The IUPAC name of 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile (CID 7055598) is 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile is N#Cc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile?
The InChIKey is IQGUAINGPUINCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)15-9-13-3-1-2-4-14(13)16(18)19-15/h1-8,15H,9H2/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile?
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile is sourced from PubChem (CID 7055598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).