2-methylidene-4-oxocyclobutane-1-carbonitrile

C6H5NO — CID 130301257

IUPAC2-methylidene-4-oxocyclobutane-1-carbonitrile
SMILESC=C1CC(=O)C1C#N
InChIInChI=1S/C6H5NO/c1-4-2-6(8)5(4)3-7/h5H,1-2H2
InChIKeyJANBUBFVYFVCRU-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.66
Rot. Bonds

About 2-methylidene-4-oxocyclobutane-1-carbonitrile

2-methylidene-4-oxocyclobutane-1-carbonitrile (PubChem CID 130301257) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 2-methylidene-4-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name2-methylidene-4-oxocyclobutane-1-carbonitrile
PubChem CID130301257
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name2-methylidene-4-oxocyclobutane-1-carbonitrile
SMILESC=C1CC(=O)C1C#N
InChIInChI=1S/C6H5NO/c1-4-2-6(8)5(4)3-7/h5H,1-2H2
InChIKeyJANBUBFVYFVCRU-UHFFFAOYSA-N
XLogP0.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxocyclobutane-1-carbonitrile?
The IUPAC name of 2-methylidene-4-oxocyclobutane-1-carbonitrile (CID 130301257) is 2-methylidene-4-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 2-methylidene-4-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 2-methylidene-4-oxocyclobutane-1-carbonitrile is C=C1CC(=O)C1C#N.
What is the InChIKey of 2-methylidene-4-oxocyclobutane-1-carbonitrile?
The InChIKey is JANBUBFVYFVCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-4-2-6(8)5(4)3-7/h5H,1-2H2.
What are the key properties of 2-methylidene-4-oxocyclobutane-1-carbonitrile?
2-methylidene-4-oxocyclobutane-1-carbonitrile has a molecular weight of 107.11 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 130301257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).