3-methyl-3-nonyloxirane-2-carbonitrile

C13H23NO — CID 71370581

IUPAC3-methyl-3-nonyloxirane-2-carbonitrile
SMILESCCCCCCCCCC1(C)OC1C#N
InChIInChI=1S/C13H23NO/c1-3-4-5-6-7-8-9-10-13(2)12(11-14)15-13/h12H,3-10H2,1-2H3
InChIKeyDIOGEAQQJHIHTQ-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.81
Rot. Bonds8

About 3-methyl-3-nonyloxirane-2-carbonitrile

3-methyl-3-nonyloxirane-2-carbonitrile (PubChem CID 71370581) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-methyl-3-nonyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-3-nonyloxirane-2-carbonitrile
PubChem CID71370581
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-methyl-3-nonyloxirane-2-carbonitrile
SMILESCCCCCCCCCC1(C)OC1C#N
InChIInChI=1S/C13H23NO/c1-3-4-5-6-7-8-9-10-13(2)12(11-14)15-13/h12H,3-10H2,1-2H3
InChIKeyDIOGEAQQJHIHTQ-UHFFFAOYSA-N
XLogP3.81
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-3-nonyloxirane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-nonyloxirane-2-carbonitrile?
The IUPAC name of 3-methyl-3-nonyloxirane-2-carbonitrile (CID 71370581) is 3-methyl-3-nonyloxirane-2-carbonitrile.
What is the SMILES notation for 3-methyl-3-nonyloxirane-2-carbonitrile?
The canonical SMILES for 3-methyl-3-nonyloxirane-2-carbonitrile is CCCCCCCCCC1(C)OC1C#N.
What is the InChIKey of 3-methyl-3-nonyloxirane-2-carbonitrile?
The InChIKey is DIOGEAQQJHIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-4-5-6-7-8-9-10-13(2)12(11-14)15-13/h12H,3-10H2,1-2H3.
What are the key properties of 3-methyl-3-nonyloxirane-2-carbonitrile?
3-methyl-3-nonyloxirane-2-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-nonyloxirane-2-carbonitrile is sourced from PubChem (CID 71370581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).