4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile

C16H9N3O — CID 176572037

IUPAC4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cccc3c2CNC3=O)cc1C#N
InChIInChI=1S/C16H9N3O/c17-7-11-5-4-10(6-12(11)8-18)13-2-1-3-14-15(13)9-19-16(14)20/h1-6H,9H2,(H,19,20)
InChIKeyJKDOTXRVWDRUHX-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.34
Rot. Bonds1

About 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile

4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 176572037) has the molecular formula C16H9N3O and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID176572037
Molecular FormulaC16H9N3O
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cccc3c2CNC3=O)cc1C#N
InChIInChI=1S/C16H9N3O/c17-7-11-5-4-10(6-12(11)8-18)13-2-1-3-14-15(13)9-19-16(14)20/h1-6H,9H2,(H,19,20)
InChIKeyJKDOTXRVWDRUHX-UHFFFAOYSA-N
XLogP2.34
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
4-thiophen-3-yl-2,3-dihydroisoindol-1-one
CID 175996469
4-(furan-3-yl)-2,3-dihydroisoindol-1-one
CID 175996463
2-chloro-5-fluoro-6-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carbonitrile
CID 164844386
1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
CID 5329877
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
1-(3-methylphenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11360304
1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347
2-fluoro-5-(2-oxo-1,3-dihydroindol-4-yl)benzonitrile
CID 22561891
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile (CID 176572037) is 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2cccc3c2CNC3=O)cc1C#N.
What is the InChIKey of 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JKDOTXRVWDRUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O/c17-7-11-5-4-10(6-12(11)8-18)13-2-1-3-14-15(13)9-19-16(14)20/h1-6H,9H2,(H,19,20).
What are the key properties of 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile?
4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 259.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 176572037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).