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

C12H15NO — CID 67005346

IUPAC3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine
SMILESC1=CCC2CC3NCCOC3=CC2=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h1-2,4,8-9,11,13H,3,5-7H2
InChIKeyAPMMQCJMTKLHLV-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.76
Rot. Bonds

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

3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine (PubChem CID 67005346) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine
PubChem CID67005346
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine
SMILESC1=CCC2CC3NCCOC3=CC2=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h1-2,4,8-9,11,13H,3,5-7H2
InChIKeyAPMMQCJMTKLHLV-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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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine?
The IUPAC name of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine (CID 67005346) is 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine.
What is the SMILES notation for 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine?
The canonical SMILES for 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine is C1=CCC2CC3NCCOC3=CC2=C1.
What is the InChIKey of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine?
The InChIKey is APMMQCJMTKLHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-10-8-12-11(7-9(10)3-1)13-5-6-14-12/h1-2,4,8-9,11,13H,3,5-7H2.
What are the key properties of 3,4,4a,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine?
3,4,4a,5,5a,6-hexahydro-2H-benzo[g][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,5,5a,6-hexahydro-2H-benzo[g][1,4]benzoxazine is sourced from PubChem (CID 67005346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).