3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine

C8H11NO — CID 123283273

IUPAC3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine
SMILESC1=CC2CNCOC2C=C1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7-9H,5-6H2
InChIKeyNIFJRBUAPMCHBZ-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.67
Rot. Bonds

About 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine

3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine (PubChem CID 123283273) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine
PubChem CID123283273
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine
SMILESC1=CC2CNCOC2C=C1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7-9H,5-6H2
InChIKeyNIFJRBUAPMCHBZ-UHFFFAOYSA-N
XLogP0.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine?
The IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine (CID 123283273) is 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine.
What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine?
The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine is C1=CC2CNCOC2C=C1.
What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine?
The InChIKey is NIFJRBUAPMCHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,7-9H,5-6H2.
What are the key properties of 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine?
3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine is sourced from PubChem (CID 123283273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).