2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile

C9H7N — CID 639398

IUPAC2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile
SMILESN#CC=C1C=CC=CC=C1
InChIInChI=1S/C9H7N/c10-8-7-9-5-3-1-2-4-6-9/h1-7H
InChIKeyUGLBAKCARKEKLZ-UHFFFAOYSA-N
MW129.16 g/mol
LogP2.12
Rot. Bonds

About 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile

2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile (PubChem CID 639398) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile.

Molecular Properties

Compound Name2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile
PubChem CID639398
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Name2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile
SMILESN#CC=C1C=CC=CC=C1
InChIInChI=1S/C9H7N/c10-8-7-9-5-3-1-2-4-6-9/h1-7H
InChIKeyUGLBAKCARKEKLZ-UHFFFAOYSA-N
XLogP2.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile?
The IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile (CID 639398) is 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile.
What is the SMILES notation for 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile?
The canonical SMILES for 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile is N#CC=C1C=CC=CC=C1.
What is the InChIKey of 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile?
The InChIKey is UGLBAKCARKEKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N/c10-8-7-9-5-3-1-2-4-6-9/h1-7H.
What are the key properties of 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile?
2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile has a molecular weight of 129.16 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-2,4,6-trien-1-ylideneacetonitrile is sourced from PubChem (CID 639398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).