2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile

C12H8N2O2 — CID 107799310

IUPAC2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(N2C(=O)C=CC2=O)c1C#N
InChIInChI=1S/C12H8N2O2/c1-8-3-2-4-10(9(8)7-13)14-11(15)5-6-12(14)16/h2-6H,1H3
InChIKeyDGGYLVBOVMNUCC-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.30
Rot. Bonds1

About 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile

2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile (PubChem CID 107799310) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile
PubChem CID107799310
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(N2C(=O)C=CC2=O)c1C#N
InChIInChI=1S/C12H8N2O2/c1-8-3-2-4-10(9(8)7-13)14-11(15)5-6-12(14)16/h2-6H,1H3
InChIKeyDGGYLVBOVMNUCC-UHFFFAOYSA-N
XLogP1.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile (CID 107799310) is 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile is Cc1cccc(N2C(=O)C=CC2=O)c1C#N.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile?
The InChIKey is DGGYLVBOVMNUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-8-3-2-4-10(9(8)7-13)14-11(15)5-6-12(14)16/h2-6H,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile?
2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-6-methylbenzonitrile is sourced from PubChem (CID 107799310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).