4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile

C11H8N2O2 — CID 19760415

IUPAC4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile
SMILESCc1ccc2c(c1C)C(=O)N(C#N)C2=O
InChIInChI=1S/C11H8N2O2/c1-6-3-4-8-9(7(6)2)11(15)13(5-12)10(8)14/h3-4H,1-2H3
InChIKeyFIDXWHSSKOBVEB-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.38
Rot. Bonds

About 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile

4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile (PubChem CID 19760415) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile
PubChem CID19760415
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile
SMILESCc1ccc2c(c1C)C(=O)N(C#N)C2=O
InChIInChI=1S/C11H8N2O2/c1-6-3-4-8-9(7(6)2)11(15)13(5-12)10(8)14/h3-4H,1-2H3
InChIKeyFIDXWHSSKOBVEB-UHFFFAOYSA-N
XLogP1.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile?
The IUPAC name of 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile (CID 19760415) is 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile?
The canonical SMILES for 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile is Cc1ccc2c(c1C)C(=O)N(C#N)C2=O.
What is the InChIKey of 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile?
The InChIKey is FIDXWHSSKOBVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-6-3-4-8-9(7(6)2)11(15)13(5-12)10(8)14/h3-4H,1-2H3.
What are the key properties of 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile?
4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-dioxoisoindole-2-carbonitrile is sourced from PubChem (CID 19760415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).