2H-3,1-benzoxazine

C8H7NO — CID 18354516

IUPAC2H-3,1-benzoxazine
SMILESC1=c2ccccc2=NCO1
InChIInChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyGTYZDORKFFSTLS-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.03
Rot. Bonds

About 2H-3,1-benzoxazine

2H-3,1-benzoxazine (PubChem CID 18354516) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 2H-3,1-benzoxazine.

Molecular Properties

Compound Name2H-3,1-benzoxazine
PubChem CID18354516
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name2H-3,1-benzoxazine
SMILESC1=c2ccccc2=NCO1
InChIInChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2
InChIKeyGTYZDORKFFSTLS-UHFFFAOYSA-N
XLogP0.03
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 ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzoxazine?
The IUPAC name of 2H-3,1-benzoxazine (CID 18354516) is 2H-3,1-benzoxazine.
What is the SMILES notation for 2H-3,1-benzoxazine?
The canonical SMILES for 2H-3,1-benzoxazine is C1=c2ccccc2=NCO1.
What is the InChIKey of 2H-3,1-benzoxazine?
The InChIKey is GTYZDORKFFSTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-10-6-9-8/h1-5H,6H2.
What are the key properties of 2H-3,1-benzoxazine?
2H-3,1-benzoxazine has a molecular weight of 133.15 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzoxazine is sourced from PubChem (CID 18354516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).