4-methoxy-1H-2,3-benzoxazine

C9H9NO2 — CID 102025489

IUPAC4-methoxy-1H-2,3-benzoxazine
SMILESCOC1=NOCc2ccccc21
InChIInChI=1S/C9H9NO2/c1-11-9-8-5-3-2-4-7(8)6-12-10-9/h2-5H,6H2,1H3
InChIKeyNXPAWWNDLHFAHO-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.52
Rot. Bonds

About 4-methoxy-1H-2,3-benzoxazine

4-methoxy-1H-2,3-benzoxazine (PubChem CID 102025489) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-methoxy-1H-2,3-benzoxazine.

Molecular Properties

Compound Name4-methoxy-1H-2,3-benzoxazine
PubChem CID102025489
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-methoxy-1H-2,3-benzoxazine
SMILESCOC1=NOCc2ccccc21
InChIInChI=1S/C9H9NO2/c1-11-9-8-5-3-2-4-7(8)6-12-10-9/h2-5H,6H2,1H3
InChIKeyNXPAWWNDLHFAHO-UHFFFAOYSA-N
XLogP1.52
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1H-2,3-benzoxazine?
The IUPAC name of 4-methoxy-1H-2,3-benzoxazine (CID 102025489) is 4-methoxy-1H-2,3-benzoxazine.
What is the SMILES notation for 4-methoxy-1H-2,3-benzoxazine?
The canonical SMILES for 4-methoxy-1H-2,3-benzoxazine is COC1=NOCc2ccccc21.
What is the InChIKey of 4-methoxy-1H-2,3-benzoxazine?
The InChIKey is NXPAWWNDLHFAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-11-9-8-5-3-2-4-7(8)6-12-10-9/h2-5H,6H2,1H3.
What are the key properties of 4-methoxy-1H-2,3-benzoxazine?
4-methoxy-1H-2,3-benzoxazine has a molecular weight of 163.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1H-2,3-benzoxazine is sourced from PubChem (CID 102025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).