4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile

C17H12N2O2 — CID 62105440

IUPAC4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
SMILESCc1ccc2c(c1)C(=O)N(c1cc(C#N)ccc1C)C2=O
InChIInChI=1S/C17H12N2O2/c1-10-3-6-13-14(7-10)17(21)19(16(13)20)15-8-12(9-18)5-4-11(15)2/h3-8H,1-2H3
InChIKeyQULYBVINEKUPFR-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.98
Rot. Bonds1

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

4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile (PubChem CID 62105440) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
PubChem CID62105440
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
SMILESCc1ccc2c(c1)C(=O)N(c1cc(C#N)ccc1C)C2=O
InChIInChI=1S/C17H12N2O2/c1-10-3-6-13-14(7-10)17(21)19(16(13)20)15-8-12(9-18)5-4-11(15)2/h3-8H,1-2H3
InChIKeyQULYBVINEKUPFR-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

N-Phenylphthalimide
CID 68215
2-(2-Methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 94776
N-1-Naphthylphthalimide
CID 79252
2,6-Dimethylphenylphthalimide
CID 73324
2-[4-(dimethylamino)phenyl]-1H-isoindole-1,3(2H)-dione
CID 748674
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
CID 25113145
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
5-(Dimethylamino)-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 25270867
2-[4-(Dimethylamino)phenyl]-5-methylisoindole-1,3-dione
CID 25270870
2-[3-(Dimethylamino)phenyl]isoindole-1,3-dione
CID 25271534
1H-Isoindole-1,3(2H)-dione, 2-(4-methylphenyl)-
CID 616999
3-Amino-N-phenylphthalimide
CID 3448473

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile (CID 62105440) is 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile is Cc1ccc2c(c1)C(=O)N(c1cc(C#N)ccc1C)C2=O.
What is the InChIKey of 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
The InChIKey is QULYBVINEKUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-10-3-6-13-14(7-10)17(21)19(16(13)20)15-8-12(9-18)5-4-11(15)2/h3-8H,1-2H3.
What are the key properties of 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile?
4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile 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 4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile is sourced from PubChem (CID 62105440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).