3,3-dimethyloxirane-2-carbonitrile

C5H7NO — CID 11105314

IUPAC3,3-dimethyloxirane-2-carbonitrile
SMILESCC1(C)OC1C#N
InChIInChI=1S/C5H7NO/c1-5(2)4(3-6)7-5/h4H,1-2H3
InChIKeyVZBJDPNXMSXOPF-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.69
Rot. Bonds

About 3,3-dimethyloxirane-2-carbonitrile

3,3-dimethyloxirane-2-carbonitrile (PubChem CID 11105314) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 3,3-dimethyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyloxirane-2-carbonitrile
PubChem CID11105314
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name3,3-dimethyloxirane-2-carbonitrile
SMILESCC1(C)OC1C#N
InChIInChI=1S/C5H7NO/c1-5(2)4(3-6)7-5/h4H,1-2H3
InChIKeyVZBJDPNXMSXOPF-UHFFFAOYSA-N
XLogP0.69
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxirane-2-carbonitrile?
The IUPAC name of 3,3-dimethyloxirane-2-carbonitrile (CID 11105314) is 3,3-dimethyloxirane-2-carbonitrile.
What is the SMILES notation for 3,3-dimethyloxirane-2-carbonitrile?
The canonical SMILES for 3,3-dimethyloxirane-2-carbonitrile is CC1(C)OC1C#N.
What is the InChIKey of 3,3-dimethyloxirane-2-carbonitrile?
The InChIKey is VZBJDPNXMSXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(2)4(3-6)7-5/h4H,1-2H3.
What are the key properties of 3,3-dimethyloxirane-2-carbonitrile?
3,3-dimethyloxirane-2-carbonitrile has a molecular weight of 97.12 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloxirane-2-carbonitrile is sourced from PubChem (CID 11105314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).