7-oxocyclohepta-1,3,5-triene-1-carbonitrile

C8H5NO — CID 582961

IUPAC7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1cccccc1=O
InChIInChI=1S/C8H5NO/c9-6-7-4-2-1-3-5-8(7)10/h1-5H
InChIKeyUZTIHVRSZUIDTL-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.92
Rot. Bonds

About 7-oxocyclohepta-1,3,5-triene-1-carbonitrile

7-oxocyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 582961) has the molecular formula C8H5NO and a molecular weight of 131.13 g/mol. Its IUPAC name is 7-oxocyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name7-oxocyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID582961
Molecular FormulaC8H5NO
Molecular Weight131.13 g/mol
Exact Mass131.04
IUPAC Name7-oxocyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#Cc1cccccc1=O
InChIInChI=1S/C8H5NO/c9-6-7-4-2-1-3-5-8(7)10/h1-5H
InChIKeyUZTIHVRSZUIDTL-UHFFFAOYSA-N
XLogP0.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 7-oxocyclohepta-1,3,5-triene-1-carbonitrile (CID 582961) is 7-oxocyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 7-oxocyclohepta-1,3,5-triene-1-carbonitrile is N#Cc1cccccc1=O.
What is the InChIKey of 7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is UZTIHVRSZUIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO/c9-6-7-4-2-1-3-5-8(7)10/h1-5H.
What are the key properties of 7-oxocyclohepta-1,3,5-triene-1-carbonitrile?
7-oxocyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 131.13 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxocyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).