4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile

C16H10N2O2 — CID 25113145

IUPAC4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
SMILESCc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
InChIKeyMVYDBJXCIFMINH-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.67
Rot. Bonds1

About 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile

4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 25113145) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
PubChem CID25113145
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
SMILESCc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
InChIKeyMVYDBJXCIFMINH-UHFFFAOYSA-N
XLogP2.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.67
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

4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
2-(4-imidazol-1-ylphenyl)-4-methylisoindole-1,3-dione
CID 53392519
4-methyl-2-[4-methyl-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 129087168
5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile
CID 139624280
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-4-yl]-3-methylbenzonitrile
CID 148507420
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-3-yl]-3-methylbenzonitrile
CID 146734854
4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile
CID 99797273
4-amino-2-(4-iodophenyl)isoindole-1,3-dione
CID 28976688
3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
CID 170243131
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
CID 23825763

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The IUPAC name of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile (CID 25113145) is 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The canonical SMILES for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile is Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The InChIKey is MVYDBJXCIFMINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3.
What are the key properties of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile has a molecular weight of 262.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 25113145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).