4,4-dimethyl-5-oxocyclopentene-1-carbonitrile

C8H9NO — CID 15181972

IUPAC4,4-dimethyl-5-oxocyclopentene-1-carbonitrile
SMILESCC1(C)CC=C(C#N)C1=O
InChIInChI=1S/C8H9NO/c1-8(2)4-3-6(5-9)7(8)10/h3H,4H2,1-2H3
InChIKeyLJLSREOXTWTEBA-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.44
Rot. Bonds

About 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile

4,4-dimethyl-5-oxocyclopentene-1-carbonitrile (PubChem CID 15181972) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-oxocyclopentene-1-carbonitrile
PubChem CID15181972
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4,4-dimethyl-5-oxocyclopentene-1-carbonitrile
SMILESCC1(C)CC=C(C#N)C1=O
InChIInChI=1S/C8H9NO/c1-8(2)4-3-6(5-9)7(8)10/h3H,4H2,1-2H3
InChIKeyLJLSREOXTWTEBA-UHFFFAOYSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile (CID 15181972) is 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile is CC1(C)CC=C(C#N)C1=O.
What is the InChIKey of 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile?
The InChIKey is LJLSREOXTWTEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-8(2)4-3-6(5-9)7(8)10/h3H,4H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile?
4,4-dimethyl-5-oxocyclopentene-1-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-oxocyclopentene-1-carbonitrile is sourced from PubChem (CID 15181972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).