5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile

C16H10N2O2 — CID 139624280

IUPAC5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile
SMILESCc1ccc2c(c1C#N)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H10N2O2/c1-10-7-8-12-14(13(10)9-17)16(20)18(15(12)19)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyHSKZOFRUYSINBH-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.67
Rot. Bonds1

About 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile

5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile (PubChem CID 139624280) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile
PubChem CID139624280
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile
SMILESCc1ccc2c(c1C#N)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H10N2O2/c1-10-7-8-12-14(13(10)9-17)16(20)18(15(12)19)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyHSKZOFRUYSINBH-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
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
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-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
CID 162173644
4,5-dimethyl-2-pyridin-3-ylisoindole-1,3-dione
CID 141093085
6-(3,6-dimethyl-2-pyridinyl)-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58690923
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile
CID 102254421
5,6-dimethyl-4-phenoxy-2-phenylisoindole-1,3-dione
CID 171480868
4-methyl-7-(N-methylanilino)-2-phenylisoindole-1,3-dione
CID 13486509

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile?
The IUPAC name of 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile (CID 139624280) is 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile.
What is the SMILES notation for 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile?
The canonical SMILES for 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile is Cc1ccc2c(c1C#N)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile?
The InChIKey is HSKZOFRUYSINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c1-10-7-8-12-14(13(10)9-17)16(20)18(15(12)19)11-5-3-2-4-6-11/h2-8H,1H3.
What are the key properties of 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile?
5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile 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 5-methyl-1,3-dioxo-2-phenylisoindole-4-carbonitrile is sourced from PubChem (CID 139624280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).