3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol

C12H15NO2 — CID 84673246

IUPAC3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol
SMILESOc1cccc2c1CCC1NCCOC21
InChIInChI=1S/C12H15NO2/c14-11-3-1-2-9-8(11)4-5-10-12(9)15-7-6-13-10/h1-3,10,12-14H,4-7H2
InChIKeyXFRZXCUNRAOTDW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.37
Rot. Bonds

About 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol

3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol (PubChem CID 84673246) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol.

Molecular Properties

Compound Name3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol
PubChem CID84673246
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol
SMILESOc1cccc2c1CCC1NCCOC21
InChIInChI=1S/C12H15NO2/c14-11-3-1-2-9-8(11)4-5-10-12(9)15-7-6-13-10/h1-3,10,12-14H,4-7H2
InChIKeyXFRZXCUNRAOTDW-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

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CID 164976071
(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol?
The IUPAC name of 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol (CID 84673246) is 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol.
What is the SMILES notation for 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol?
The canonical SMILES for 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol is Oc1cccc2c1CCC1NCCOC21.
What is the InChIKey of 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol?
The InChIKey is XFRZXCUNRAOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-11-3-1-2-9-8(11)4-5-10-12(9)15-7-6-13-10/h1-3,10,12-14H,4-7H2.
What are the key properties of 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol?
3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol has a molecular weight of 205.26 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol is sourced from PubChem (CID 84673246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).