2,4,5,8-tetrahydro-1H-3,1-benzoxazine

C8H11NO — CID 173071643

IUPAC2,4,5,8-tetrahydro-1H-3,1-benzoxazine
SMILESC1=CCC2=C(C1)COCN2
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,9H,3-6H2
InChIKeyLESBZBYBGDZMHP-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.17
Rot. Bonds

About 2,4,5,8-tetrahydro-1H-3,1-benzoxazine

2,4,5,8-tetrahydro-1H-3,1-benzoxazine (PubChem CID 173071643) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2,4,5,8-tetrahydro-1H-3,1-benzoxazine.

Molecular Properties

Compound Name2,4,5,8-tetrahydro-1H-3,1-benzoxazine
PubChem CID173071643
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2,4,5,8-tetrahydro-1H-3,1-benzoxazine
SMILESC1=CCC2=C(C1)COCN2
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,9H,3-6H2
InChIKeyLESBZBYBGDZMHP-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
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 2,4,5,8-tetrahydro-1H-3,1-benzoxazine?
The IUPAC name of 2,4,5,8-tetrahydro-1H-3,1-benzoxazine (CID 173071643) is 2,4,5,8-tetrahydro-1H-3,1-benzoxazine.
What is the SMILES notation for 2,4,5,8-tetrahydro-1H-3,1-benzoxazine?
The canonical SMILES for 2,4,5,8-tetrahydro-1H-3,1-benzoxazine is C1=CCC2=C(C1)COCN2.
What is the InChIKey of 2,4,5,8-tetrahydro-1H-3,1-benzoxazine?
The InChIKey is LESBZBYBGDZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-2,9H,3-6H2.
What are the key properties of 2,4,5,8-tetrahydro-1H-3,1-benzoxazine?
2,4,5,8-tetrahydro-1H-3,1-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8-tetrahydro-1H-3,1-benzoxazine is sourced from PubChem (CID 173071643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).