2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile

C12H8N2O2 — CID 43236196

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
SMILESCC1=CC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C12H8N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-6H,1H3
InChIKeyLCNGFEVZEYMNEV-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.38
Rot. Bonds1

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

2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile (PubChem CID 43236196) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
PubChem CID43236196
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
SMILESCC1=CC(=O)N(c2ccccc2C#N)C1=O
InChIInChI=1S/C12H8N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-6H,1H3
InChIKeyLCNGFEVZEYMNEV-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile (CID 43236196) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile is CC1=CC(=O)N(c2ccccc2C#N)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
The InChIKey is LCNGFEVZEYMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-8-6-11(15)14(12(8)16)10-5-3-2-4-9(10)7-13/h2-6H,1H3.
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile?
2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile is sourced from PubChem (CID 43236196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).