3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol

C12H15NO2 — CID 67076006

IUPAC3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol
SMILESOC1=C2C=C3OCCNC3CC2CC=C1
InChIInChI=1S/C12H15NO2/c14-11-3-1-2-8-6-10-12(7-9(8)11)15-5-4-13-10/h1,3,7-8,10,13-14H,2,4-6H2
InChIKeyPCUVWYMGBJHQMS-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.65
Rot. Bonds

About 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol

3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol (PubChem CID 67076006) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol.

Molecular Properties

Compound Name3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol
PubChem CID67076006
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol
SMILESOC1=C2C=C3OCCNC3CC2CC=C1
InChIInChI=1S/C12H15NO2/c14-11-3-1-2-8-6-10-12(7-9(8)11)15-5-4-13-10/h1,3,7-8,10,13-14H,2,4-6H2
InChIKeyPCUVWYMGBJHQMS-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol 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 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol?
The IUPAC name of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol (CID 67076006) is 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol.
What is the SMILES notation for 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol?
The canonical SMILES for 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol is OC1=C2C=C3OCCNC3CC2CC=C1.
What is the InChIKey of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol?
The InChIKey is PCUVWYMGBJHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-11-3-1-2-8-6-10-12(7-9(8)11)15-5-4-13-10/h1,3,7-8,10,13-14H,2,4-6H2.
What are the key properties of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol?
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol has a molecular weight of 205.26 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol is sourced from PubChem (CID 67076006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).