2,2-dimethyloxane-4-carbonyl cyanide

C9H13NO2 — CID 142887757

IUPAC2,2-dimethyloxane-4-carbonyl cyanide
SMILESCC1(C)CC(C(=O)C#N)CCO1
InChIInChI=1S/C9H13NO2/c1-9(2)5-7(3-4-12-9)8(11)6-10/h7H,3-5H2,1-2H3
InChIKeyMVNWZOZBIJRJBJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.28
Rot. Bonds1

About 2,2-dimethyloxane-4-carbonyl cyanide

2,2-dimethyloxane-4-carbonyl cyanide (PubChem CID 142887757) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,2-dimethyloxane-4-carbonyl cyanide.

Molecular Properties

Compound Name2,2-dimethyloxane-4-carbonyl cyanide
PubChem CID142887757
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,2-dimethyloxane-4-carbonyl cyanide
SMILESCC1(C)CC(C(=O)C#N)CCO1
InChIInChI=1S/C9H13NO2/c1-9(2)5-7(3-4-12-9)8(11)6-10/h7H,3-5H2,1-2H3
InChIKeyMVNWZOZBIJRJBJ-UHFFFAOYSA-N
XLogP1.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxane-4-carbonyl cyanide?
The IUPAC name of 2,2-dimethyloxane-4-carbonyl cyanide (CID 142887757) is 2,2-dimethyloxane-4-carbonyl cyanide.
What is the SMILES notation for 2,2-dimethyloxane-4-carbonyl cyanide?
The canonical SMILES for 2,2-dimethyloxane-4-carbonyl cyanide is CC1(C)CC(C(=O)C#N)CCO1.
What is the InChIKey of 2,2-dimethyloxane-4-carbonyl cyanide?
The InChIKey is MVNWZOZBIJRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2)5-7(3-4-12-9)8(11)6-10/h7H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyloxane-4-carbonyl cyanide?
2,2-dimethyloxane-4-carbonyl cyanide has a molecular weight of 167.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxane-4-carbonyl cyanide is sourced from PubChem (CID 142887757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).