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

C12H15NO — CID 66771729

IUPAC3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine
SMILESC1=CC2=C3OCCNC3CCC2C=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-4,9,11,13H,5-8H2
InChIKeyCSMYMHVFJBJXDZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.76
Rot. Bonds

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

3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine (PubChem CID 66771729) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine.

Molecular Properties

Compound Name3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine
PubChem CID66771729
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine
SMILESC1=CC2=C3OCCNC3CCC2C=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-4,9,11,13H,5-8H2
InChIKeyCSMYMHVFJBJXDZ-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine;hydrochloride
CID 66771728
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine
CID 67005346
(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)methanamine
CID 67065381
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazin-9-ol
CID 67076006
3-Oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene
CID 70497539
Spiro[3,4a-dihydroisochromene-4,2'-piperidine]
CID 90961962
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)ethanamine
CID 90967186
1-(Ethoxymethyl)-6-methoxy-1,2,3,4,4a,5-hexahydroisoquinoline
CID 123517118
(4aR,5R)-5-methyl-6-propan-2-yl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
CID 146948792
2,3,4,4a,5,5a-Hexahydroindeno[1,2-b][1,4]oxazine
CID 172393280
(4aS,9aR)-2,3,4,4a,8,9,9a,9b-octahydroindeno[1,2-b][1,4]oxazine
CID 173153154
(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine
CID 174473223

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine?
The IUPAC name of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine (CID 66771729) is 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine.
What is the SMILES notation for 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine?
The canonical SMILES for 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine is C1=CC2=C3OCCNC3CCC2C=C1.
What is the InChIKey of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine?
The InChIKey is CSMYMHVFJBJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-4,9,11,13H,5-8H2.
What are the key properties of 3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine?
3,4,4a,5,6,6a-hexahydro-2H-benzo[h][1,4]benzoxazine has a molecular weight of 189.26 g/mol, XLogP of 1.76, 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 is sourced from PubChem (CID 66771729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).