2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile

C9H11NO — CID 13225812

IUPAC2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile
SMILESCC(C)(C#N)C1C=CC(=O)C1
InChIInChI=1S/C9H11NO/c1-9(2,6-10)7-3-4-8(11)5-7/h3-4,7H,5H2,1-2H3
InChIKeyJYBCTDQTXPLGDF-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.68
Rot. Bonds1

About 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile

2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile (PubChem CID 13225812) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile
PubChem CID13225812
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile
SMILESCC(C)(C#N)C1C=CC(=O)C1
InChIInChI=1S/C9H11NO/c1-9(2,6-10)7-3-4-8(11)5-7/h3-4,7H,5H2,1-2H3
InChIKeyJYBCTDQTXPLGDF-UHFFFAOYSA-N
XLogP1.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile (CID 13225812) is 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile is CC(C)(C#N)C1C=CC(=O)C1.
What is the InChIKey of 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile?
The InChIKey is JYBCTDQTXPLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2,6-10)7-3-4-8(11)5-7/h3-4,7H,5H2,1-2H3.
What are the key properties of 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile?
2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile has a molecular weight of 149.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-oxocyclopent-2-en-1-yl)propanenitrile is sourced from PubChem (CID 13225812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).