3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride

C12H16ClNO — CID 66771728

IUPAC3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride
SMILESC1=CC2=C3OCCNC3CCC2C=C1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;/h1-4,9,11,13H,5-8H2;1H
InChIKeyXLAPUHJARHLGBA-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.19
Rot. Bonds

About 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride

3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride (PubChem CID 66771728) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride.

Molecular Properties

Compound Name3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride
PubChem CID66771728
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride
SMILESC1=CC2=C3OCCNC3CCC2C=C1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;/h1-4,9,11,13H,5-8H2;1H
InChIKeyXLAPUHJARHLGBA-UHFFFAOYSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride 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,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride?
The IUPAC name of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride (CID 66771728) is 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride.
What is the SMILES notation for 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride?
The canonical SMILES for 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride is C1=CC2=C3OCCNC3CCC2C=C1.Cl.
What is the InChIKey of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride?
The InChIKey is XLAPUHJARHLGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;/h1-4,9,11,13H,5-8H2;1H.
What are the key properties of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride?
3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride is sourced from PubChem (CID 66771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).