4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile

C11H7NO2 — CID 122190341

IUPAC4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile
SMILESC=C1C(=O)OC1c1ccc(C#N)cc1
InChIInChI=1S/C11H7NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,10H,1H2
InChIKeyRGFTYXMZVJNVPJ-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.71
Rot. Bonds1

About 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile

4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile (PubChem CID 122190341) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile
PubChem CID122190341
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile
SMILESC=C1C(=O)OC1c1ccc(C#N)cc1
InChIInChI=1S/C11H7NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,10H,1H2
InChIKeyRGFTYXMZVJNVPJ-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile?
The IUPAC name of 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile (CID 122190341) is 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile?
The canonical SMILES for 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile is C=C1C(=O)OC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile?
The InChIKey is RGFTYXMZVJNVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,10H,1H2.
What are the key properties of 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile?
4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile has a molecular weight of 185.18 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylidene-4-oxooxetan-2-yl)benzonitrile is sourced from PubChem (CID 122190341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).