3,6-diethyl-4H-oxazine-4-carbonitrile

C9H12N2O — CID 12693703

IUPAC3,6-diethyl-4H-oxazine-4-carbonitrile
SMILESCCC1=CC(C#N)C(CC)=NO1
InChIInChI=1S/C9H12N2O/c1-3-8-5-7(6-10)9(4-2)11-12-8/h5,7H,3-4H2,1-2H3
InChIKeyOFCVEDQRYQKYRE-UHFFFAOYSA-N
MW164.21 g/mol
LogP2.22
Rot. Bonds2

About 3,6-diethyl-4H-oxazine-4-carbonitrile

3,6-diethyl-4H-oxazine-4-carbonitrile (PubChem CID 12693703) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3,6-diethyl-4H-oxazine-4-carbonitrile.

Molecular Properties

Compound Name3,6-diethyl-4H-oxazine-4-carbonitrile
PubChem CID12693703
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3,6-diethyl-4H-oxazine-4-carbonitrile
SMILESCCC1=CC(C#N)C(CC)=NO1
InChIInChI=1S/C9H12N2O/c1-3-8-5-7(6-10)9(4-2)11-12-8/h5,7H,3-4H2,1-2H3
InChIKeyOFCVEDQRYQKYRE-UHFFFAOYSA-N
XLogP2.22
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-diethyl-4H-oxazine-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-ethyl-4,6-dimethyl-4H-oxazine
CID 142167099
6-methyl-3-(2-methylpropyl)-4H-oxazine
CID 143219950

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-4H-oxazine-4-carbonitrile?
The IUPAC name of 3,6-diethyl-4H-oxazine-4-carbonitrile (CID 12693703) is 3,6-diethyl-4H-oxazine-4-carbonitrile.
What is the SMILES notation for 3,6-diethyl-4H-oxazine-4-carbonitrile?
The canonical SMILES for 3,6-diethyl-4H-oxazine-4-carbonitrile is CCC1=CC(C#N)C(CC)=NO1.
What is the InChIKey of 3,6-diethyl-4H-oxazine-4-carbonitrile?
The InChIKey is OFCVEDQRYQKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-8-5-7(6-10)9(4-2)11-12-8/h5,7H,3-4H2,1-2H3.
What are the key properties of 3,6-diethyl-4H-oxazine-4-carbonitrile?
3,6-diethyl-4H-oxazine-4-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-4H-oxazine-4-carbonitrile is sourced from PubChem (CID 12693703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).