4,5-dimethyl-2-oxopyrrole-3-carbonitrile

C7H6N2O — CID 90434042

IUPAC4,5-dimethyl-2-oxopyrrole-3-carbonitrile
SMILESCC1=NC(=O)C(C#N)=C1C
InChIInChI=1S/C7H6N2O/c1-4-5(2)9-7(10)6(4)3-8/h1-2H3
InChIKeyCFKIUROOAKDINZ-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.83
Rot. Bonds

About 4,5-dimethyl-2-oxopyrrole-3-carbonitrile

4,5-dimethyl-2-oxopyrrole-3-carbonitrile (PubChem CID 90434042) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 4,5-dimethyl-2-oxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-oxopyrrole-3-carbonitrile
PubChem CID90434042
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name4,5-dimethyl-2-oxopyrrole-3-carbonitrile
SMILESCC1=NC(=O)C(C#N)=C1C
InChIInChI=1S/C7H6N2O/c1-4-5(2)9-7(10)6(4)3-8/h1-2H3
InChIKeyCFKIUROOAKDINZ-UHFFFAOYSA-N
XLogP0.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5-dimethyl-2-oxopyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-oxopyrrole-3-carbonitrile (CID 90434042) is 4,5-dimethyl-2-oxopyrrole-3-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-oxopyrrole-3-carbonitrile is CC1=NC(=O)C(C#N)=C1C.
What is the InChIKey of 4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
The InChIKey is CFKIUROOAKDINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-4-5(2)9-7(10)6(4)3-8/h1-2H3.
What are the key properties of 4,5-dimethyl-2-oxopyrrole-3-carbonitrile?
4,5-dimethyl-2-oxopyrrole-3-carbonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-oxopyrrole-3-carbonitrile is sourced from PubChem (CID 90434042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).