5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile

C17H12N2O2 — CID 168518990

IUPAC5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(N2C(=O)c3ccccc3C2=O)cc1C#N
InChIInChI=1S/C17H12N2O2/c1-10-7-11(2)15(8-12(10)9-18)19-16(20)13-5-3-4-6-14(13)17(19)21/h3-8H,1-2H3
InChIKeyYTZOMERNSDPMCC-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.98
Rot. Bonds1

About 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile

5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile (PubChem CID 168518990) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
PubChem CID168518990
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(N2C(=O)c3ccccc3C2=O)cc1C#N
InChIInChI=1S/C17H12N2O2/c1-10-7-11(2)15(8-12(10)9-18)19-16(20)13-5-3-4-6-14(13)17(19)21/h3-8H,1-2H3
InChIKeyYTZOMERNSDPMCC-UHFFFAOYSA-N
XLogP2.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1,3-dioxoisoindol-2-yl)-5-iodobenzonitrile
CID 168519216
2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
CID 167346877
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)benzonitrile
CID 86159862
2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
CID 168519413
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-4-yl]-2-methylbenzonitrile
CID 158627626
4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 62105440
3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 163509824
3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
CID 62105268
2-bromo-4-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylbenzonitrile
CID 10641895

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile (CID 168518990) is 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile is Cc1cc(C)c(N2C(=O)c3ccccc3C2=O)cc1C#N.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile?
The InChIKey is YTZOMERNSDPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-10-7-11(2)15(8-12(10)9-18)19-16(20)13-5-3-4-6-14(13)17(19)21/h3-8H,1-2H3.
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile?
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile is sourced from PubChem (CID 168518990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).