cyclohepta-2,4,6-triene-1-carbonitrile

C8H7N — CID 10654209

IUPACcyclohepta-2,4,6-triene-1-carbonitrile
SMILESN#[13C]C1C=CC=CC=C1
InChIInChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H/i7+1
InChIKeyLADCKIXFXIKHQM-CDYZYAPPSA-N
MW118.14 g/mol
LogP1.81
Rot. Bonds

About cyclohepta-2,4,6-triene-1-carbonitrile

cyclohepta-2,4,6-triene-1-carbonitrile (PubChem CID 10654209) has the molecular formula C8H7N and a molecular weight of 118.14 g/mol. Its IUPAC name is cyclohepta-2,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Namecyclohepta-2,4,6-triene-1-carbonitrile
PubChem CID10654209
Molecular FormulaC8H7N
Molecular Weight118.14 g/mol
Exact Mass118.06
IUPAC Namecyclohepta-2,4,6-triene-1-carbonitrile
SMILESN#[13C]C1C=CC=CC=C1
InChIInChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H/i7+1
InChIKeyLADCKIXFXIKHQM-CDYZYAPPSA-N
XLogP1.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-2,4,6-triene-1-carbonitrile?
The IUPAC name of cyclohepta-2,4,6-triene-1-carbonitrile (CID 10654209) is cyclohepta-2,4,6-triene-1-carbonitrile.
What is the SMILES notation for cyclohepta-2,4,6-triene-1-carbonitrile?
The canonical SMILES for cyclohepta-2,4,6-triene-1-carbonitrile is N#[13C]C1C=CC=CC=C1.
What is the InChIKey of cyclohepta-2,4,6-triene-1-carbonitrile?
The InChIKey is LADCKIXFXIKHQM-CDYZYAPPSA-N. The full InChI is InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H/i7+1.
What are the key properties of cyclohepta-2,4,6-triene-1-carbonitrile?
cyclohepta-2,4,6-triene-1-carbonitrile has a molecular weight of 118.14 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-2,4,6-triene-1-carbonitrile is sourced from PubChem (CID 10654209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).