4,4a,5,8-tetrahydro-3H-2,3-benzoxazine

C8H11NO — CID 91003318

IUPAC4,4a,5,8-tetrahydro-3H-2,3-benzoxazine
SMILESC1=CCC2CNOC=C2C1
InChIInChI=1S/C8H11NO/c1-2-4-8-6-10-9-5-7(8)3-1/h1-2,6-7,9H,3-5H2
InChIKeyJSNQKFZZWYPZHZ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds

About 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine

4,4a,5,8-tetrahydro-3H-2,3-benzoxazine (PubChem CID 91003318) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine.

Molecular Properties

Compound Name4,4a,5,8-tetrahydro-3H-2,3-benzoxazine
PubChem CID91003318
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4,4a,5,8-tetrahydro-3H-2,3-benzoxazine
SMILESC1=CCC2CNOC=C2C1
InChIInChI=1S/C8H11NO/c1-2-4-8-6-10-9-5-7(8)3-1/h1-2,6-7,9H,3-5H2
InChIKeyJSNQKFZZWYPZHZ-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine?
The IUPAC name of 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine (CID 91003318) is 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine.
What is the SMILES notation for 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine?
The canonical SMILES for 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine is C1=CCC2CNOC=C2C1.
What is the InChIKey of 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine?
The InChIKey is JSNQKFZZWYPZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-6-10-9-5-7(8)3-1/h1-2,6-7,9H,3-5H2.
What are the key properties of 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine?
4,4a,5,8-tetrahydro-3H-2,3-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,8-tetrahydro-3H-2,3-benzoxazine is sourced from PubChem (CID 91003318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).