2-(5-oxocyclohex-3-en-1-yl)acetonitrile

C8H9NO — CID 71519105

IUPAC2-(5-oxocyclohex-3-en-1-yl)acetonitrile
SMILESN#CCC1CC=CC(=O)C1
InChIInChI=1S/C8H9NO/c9-5-4-7-2-1-3-8(10)6-7/h1,3,7H,2,4,6H2
InChIKeyBMNYZLWBKZAMAB-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.44
Rot. Bonds1

About 2-(5-oxocyclohex-3-en-1-yl)acetonitrile

2-(5-oxocyclohex-3-en-1-yl)acetonitrile (PubChem CID 71519105) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(5-oxocyclohex-3-en-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-oxocyclohex-3-en-1-yl)acetonitrile
PubChem CID71519105
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-(5-oxocyclohex-3-en-1-yl)acetonitrile
SMILESN#CCC1CC=CC(=O)C1
InChIInChI=1S/C8H9NO/c9-5-4-7-2-1-3-8(10)6-7/h1,3,7H,2,4,6H2
InChIKeyBMNYZLWBKZAMAB-UHFFFAOYSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 2-(5-oxocyclohex-3-en-1-yl)acetonitrile?
The IUPAC name of 2-(5-oxocyclohex-3-en-1-yl)acetonitrile (CID 71519105) is 2-(5-oxocyclohex-3-en-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-oxocyclohex-3-en-1-yl)acetonitrile?
The canonical SMILES for 2-(5-oxocyclohex-3-en-1-yl)acetonitrile is N#CCC1CC=CC(=O)C1.
What is the InChIKey of 2-(5-oxocyclohex-3-en-1-yl)acetonitrile?
The InChIKey is BMNYZLWBKZAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-5-4-7-2-1-3-8(10)6-7/h1,3,7H,2,4,6H2.
What are the key properties of 2-(5-oxocyclohex-3-en-1-yl)acetonitrile?
2-(5-oxocyclohex-3-en-1-yl)acetonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxocyclohex-3-en-1-yl)acetonitrile is sourced from PubChem (CID 71519105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).