3-methyl-3-propan-2-yloxirane-2-carbonitrile

C7H11NO — CID 45120377

IUPAC3-methyl-3-propan-2-yloxirane-2-carbonitrile
SMILESCC(C)C1(C)OC1C#N
InChIInChI=1S/C7H11NO/c1-5(2)7(3)6(4-8)9-7/h5-6H,1-3H3
InChIKeyAMTUSEDDOKKNMD-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.32
Rot. Bonds1

About 3-methyl-3-propan-2-yloxirane-2-carbonitrile

3-methyl-3-propan-2-yloxirane-2-carbonitrile (PubChem CID 45120377) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-methyl-3-propan-2-yloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-3-propan-2-yloxirane-2-carbonitrile
PubChem CID45120377
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-methyl-3-propan-2-yloxirane-2-carbonitrile
SMILESCC(C)C1(C)OC1C#N
InChIInChI=1S/C7H11NO/c1-5(2)7(3)6(4-8)9-7/h5-6H,1-3H3
InChIKeyAMTUSEDDOKKNMD-UHFFFAOYSA-N
XLogP1.32
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.32
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-methyl-3-propan-2-yloxirane-2-carbonitrile?
The IUPAC name of 3-methyl-3-propan-2-yloxirane-2-carbonitrile (CID 45120377) is 3-methyl-3-propan-2-yloxirane-2-carbonitrile.
What is the SMILES notation for 3-methyl-3-propan-2-yloxirane-2-carbonitrile?
The canonical SMILES for 3-methyl-3-propan-2-yloxirane-2-carbonitrile is CC(C)C1(C)OC1C#N.
What is the InChIKey of 3-methyl-3-propan-2-yloxirane-2-carbonitrile?
The InChIKey is AMTUSEDDOKKNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-5(2)7(3)6(4-8)9-7/h5-6H,1-3H3.
What are the key properties of 3-methyl-3-propan-2-yloxirane-2-carbonitrile?
3-methyl-3-propan-2-yloxirane-2-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-yloxirane-2-carbonitrile is sourced from PubChem (CID 45120377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).