4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile

C17H10N2O3 — CID 177481598

IUPAC4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)10-19-16(21)14-4-2-1-3-13(14)15(20)17(19)22/h1-8H,10H2
InChIKeyRZXLOGIDPQCWJY-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.92
Rot. Bonds2

About 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile

4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile (PubChem CID 177481598) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
PubChem CID177481598
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)10-19-16(21)14-4-2-1-3-13(14)15(20)17(19)22/h1-8H,10H2
InChIKeyRZXLOGIDPQCWJY-UHFFFAOYSA-N
XLogP1.92
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile
CID 54329118
4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
CID 70179897
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile (CID 177481598) is 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is RZXLOGIDPQCWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O3/c18-9-11-5-7-12(8-6-11)10-19-16(21)14-4-2-1-3-13(14)15(20)17(19)22/h1-8H,10H2.
What are the key properties of 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile?
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 290.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 177481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).