4H-3,1-benzoxazine

C8H7NO — CID 21226449

IUPAC4H-3,1-benzoxazine
SMILESC1=Nc2ccccc2CO1
InChIInChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2
InChIKeyXAZNOOMRYLFDQO-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.88
Rot. Bonds

About 4H-3,1-benzoxazine

4H-3,1-benzoxazine (PubChem CID 21226449) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4H-3,1-benzoxazine.

Molecular Properties

Compound Name4H-3,1-benzoxazine
PubChem CID21226449
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4H-3,1-benzoxazine
SMILESC1=Nc2ccccc2CO1
InChIInChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2
InChIKeyXAZNOOMRYLFDQO-UHFFFAOYSA-N
XLogP1.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-3,1-benzoxazine?
The IUPAC name of 4H-3,1-benzoxazine (CID 21226449) is 4H-3,1-benzoxazine.
What is the SMILES notation for 4H-3,1-benzoxazine?
The canonical SMILES for 4H-3,1-benzoxazine is C1=Nc2ccccc2CO1.
What is the InChIKey of 4H-3,1-benzoxazine?
The InChIKey is XAZNOOMRYLFDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2.
What are the key properties of 4H-3,1-benzoxazine?
4H-3,1-benzoxazine has a molecular weight of 133.15 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzoxazine is sourced from PubChem (CID 21226449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).