7-oxocycloheptene-1-carbonitrile

C8H9NO — CID 10844428

IUPAC7-oxocycloheptene-1-carbonitrile
SMILESN#CC1=CCCCCC1=O
InChIInChI=1S/C8H9NO/c9-6-7-4-2-1-3-5-8(7)10/h4H,1-3,5H2
InChIKeyMSKMOLRZSBZBHM-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.58
Rot. Bonds

About 7-oxocycloheptene-1-carbonitrile

7-oxocycloheptene-1-carbonitrile (PubChem CID 10844428) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 7-oxocycloheptene-1-carbonitrile.

Molecular Properties

Compound Name7-oxocycloheptene-1-carbonitrile
PubChem CID10844428
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name7-oxocycloheptene-1-carbonitrile
SMILESN#CC1=CCCCCC1=O
InChIInChI=1S/C8H9NO/c9-6-7-4-2-1-3-5-8(7)10/h4H,1-3,5H2
InChIKeyMSKMOLRZSBZBHM-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-oxocycloheptene-1-carbonitrile?
The IUPAC name of 7-oxocycloheptene-1-carbonitrile (CID 10844428) is 7-oxocycloheptene-1-carbonitrile.
What is the SMILES notation for 7-oxocycloheptene-1-carbonitrile?
The canonical SMILES for 7-oxocycloheptene-1-carbonitrile is N#CC1=CCCCCC1=O.
What is the InChIKey of 7-oxocycloheptene-1-carbonitrile?
The InChIKey is MSKMOLRZSBZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-6-7-4-2-1-3-5-8(7)10/h4H,1-3,5H2.
What are the key properties of 7-oxocycloheptene-1-carbonitrile?
7-oxocycloheptene-1-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxocycloheptene-1-carbonitrile is sourced from PubChem (CID 10844428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).