4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile

C16H16N2O — CID 52941190

IUPAC4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(C)C
InChIInChI=1S/C16H16N2O/c1-10(2)13-7-5-6-8-15(13)18-12(4)11(3)14(9-17)16(18)19/h5-8,10H,4H2,1-3H3
InChIKeyHIVUHBWXOLWOMN-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.51
Rot. Bonds2

About 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile

4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile (PubChem CID 52941190) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile
PubChem CID52941190
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile
SMILESC=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(C)C
InChIInChI=1S/C16H16N2O/c1-10(2)13-7-5-6-8-15(13)18-12(4)11(3)14(9-17)16(18)19/h5-8,10H,4H2,1-3H3
InChIKeyHIVUHBWXOLWOMN-UHFFFAOYSA-N
XLogP3.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile (CID 52941190) is 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile is C=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(C)C.
What is the InChIKey of 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile?
The InChIKey is HIVUHBWXOLWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10(2)13-7-5-6-8-15(13)18-12(4)11(3)14(9-17)16(18)19/h5-8,10H,4H2,1-3H3.
What are the key properties of 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile?
4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylidene-2-oxo-1-(2-propan-2-ylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 52941190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).