6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine

C9H13NO2 — CID 21441431

IUPAC6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCOC1=CC=C2OCCNC2C1
InChIInChI=1S/C9H13NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h2-3,8,10H,4-6H2,1H3
InChIKeyQVHCNWJSIWYYJF-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds1

About 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine

6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (PubChem CID 21441431) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
PubChem CID21441431
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCOC1=CC=C2OCCNC2C1
InChIInChI=1S/C9H13NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h2-3,8,10H,4-6H2,1H3
InChIKeyQVHCNWJSIWYYJF-UHFFFAOYSA-N
XLogP0.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (CID 21441431) is 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is COC1=CC=C2OCCNC2C1.
What is the InChIKey of 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is QVHCNWJSIWYYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h2-3,8,10H,4-6H2,1H3.
What are the key properties of 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 167.21 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 21441431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).