3-octyl-2H-oxazine

C12H21NO — CID 150636260

IUPAC3-octyl-2H-oxazine
SMILESCCCCCCCCC1=CC=CON1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12-10-8-11-14-13-12/h8,10-11,13H,2-7,9H2,1H3
InChIKeyIYYJGVVKRVSINC-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.67
Rot. Bonds7

About 3-octyl-2H-oxazine

3-octyl-2H-oxazine (PubChem CID 150636260) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-octyl-2H-oxazine.

Molecular Properties

Compound Name3-octyl-2H-oxazine
PubChem CID150636260
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-octyl-2H-oxazine
SMILESCCCCCCCCC1=CC=CON1
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12-10-8-11-14-13-12/h8,10-11,13H,2-7,9H2,1H3
InChIKeyIYYJGVVKRVSINC-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-octyl-2H-oxazine 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-methyl-2H-oxazine
CID 23337448
2-heptadecyloxirene
CID 91445376
5-heptyl-2,3-dihydro-1H-pyrrole
CID 141242671
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
(7-octyl-1H-azepin-4-yl)methanol
CID 174604449
5-pentyl-2,3-dihydro-1H-pyrrole
CID 141242689
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
3,4-dihexyl-1H-pyrrole
CID 67204335
2,5-diheptylthiophene
CID 607114
2-hexyl-4H-1,4-oxazine
CID 173176596
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-butyl-1-methyl-1-octylpyrrol-1-ium
CID 171634042

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2H-oxazine?
The IUPAC name of 3-octyl-2H-oxazine (CID 150636260) is 3-octyl-2H-oxazine.
What is the SMILES notation for 3-octyl-2H-oxazine?
The canonical SMILES for 3-octyl-2H-oxazine is CCCCCCCCC1=CC=CON1.
What is the InChIKey of 3-octyl-2H-oxazine?
The InChIKey is IYYJGVVKRVSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-5-6-7-9-12-10-8-11-14-13-12/h8,10-11,13H,2-7,9H2,1H3.
What are the key properties of 3-octyl-2H-oxazine?
3-octyl-2H-oxazine has a molecular weight of 195.31 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2H-oxazine is sourced from PubChem (CID 150636260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).