2-pyran-2-ylideneacetonitrile

C7H5NO — CID 67285540

IUPAC2-pyran-2-ylideneacetonitrile
SMILESN#CC=C1C=CC=CO1
InChIInChI=1S/C7H5NO/c8-5-4-7-3-1-2-6-9-7/h1-4,6H
InChIKeyWFYJOIZOFRFIFV-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.49
Rot. Bonds

About 2-pyran-2-ylideneacetonitrile

2-pyran-2-ylideneacetonitrile (PubChem CID 67285540) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-pyran-2-ylideneacetonitrile.

Molecular Properties

Compound Name2-pyran-2-ylideneacetonitrile
PubChem CID67285540
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name2-pyran-2-ylideneacetonitrile
SMILESN#CC=C1C=CC=CO1
InChIInChI=1S/C7H5NO/c8-5-4-7-3-1-2-6-9-7/h1-4,6H
InChIKeyWFYJOIZOFRFIFV-UHFFFAOYSA-N
XLogP1.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pyran-2-ylideneacetonitrile?
The IUPAC name of 2-pyran-2-ylideneacetonitrile (CID 67285540) is 2-pyran-2-ylideneacetonitrile.
What is the SMILES notation for 2-pyran-2-ylideneacetonitrile?
The canonical SMILES for 2-pyran-2-ylideneacetonitrile is N#CC=C1C=CC=CO1.
What is the InChIKey of 2-pyran-2-ylideneacetonitrile?
The InChIKey is WFYJOIZOFRFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c8-5-4-7-3-1-2-6-9-7/h1-4,6H.
What are the key properties of 2-pyran-2-ylideneacetonitrile?
2-pyran-2-ylideneacetonitrile has a molecular weight of 119.12 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyran-2-ylideneacetonitrile is sourced from PubChem (CID 67285540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).