2-oxido-4H-1,2-benzoxazin-2-ium-3-one

C8H7NO3 — CID 22992172

IUPAC2-oxido-4H-1,2-benzoxazin-2-ium-3-one
SMILESO=C1Cc2ccccc2O[NH+]1[O-]
InChIInChI=1S/C8H7NO3/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,9H,5H2
InChIKeyDSUNAHXKAQPOED-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.55
Rot. Bonds

About 2-oxido-4H-1,2-benzoxazin-2-ium-3-one

2-oxido-4H-1,2-benzoxazin-2-ium-3-one (PubChem CID 22992172) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-oxido-4H-1,2-benzoxazin-2-ium-3-one.

Molecular Properties

Compound Name2-oxido-4H-1,2-benzoxazin-2-ium-3-one
PubChem CID22992172
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-oxido-4H-1,2-benzoxazin-2-ium-3-one
SMILESO=C1Cc2ccccc2O[NH+]1[O-]
InChIInChI=1S/C8H7NO3/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,9H,5H2
InChIKeyDSUNAHXKAQPOED-UHFFFAOYSA-N
XLogP-0.55
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-4H-1,2-benzoxazin-2-ium-3-one?
The IUPAC name of 2-oxido-4H-1,2-benzoxazin-2-ium-3-one (CID 22992172) is 2-oxido-4H-1,2-benzoxazin-2-ium-3-one.
What is the SMILES notation for 2-oxido-4H-1,2-benzoxazin-2-ium-3-one?
The canonical SMILES for 2-oxido-4H-1,2-benzoxazin-2-ium-3-one is O=C1Cc2ccccc2O[NH+]1[O-].
What is the InChIKey of 2-oxido-4H-1,2-benzoxazin-2-ium-3-one?
The InChIKey is DSUNAHXKAQPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-8-5-6-3-1-2-4-7(6)12-9(8)11/h1-4,9H,5H2.
What are the key properties of 2-oxido-4H-1,2-benzoxazin-2-ium-3-one?
2-oxido-4H-1,2-benzoxazin-2-ium-3-one has a molecular weight of 165.15 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4H-1,2-benzoxazin-2-ium-3-one is sourced from PubChem (CID 22992172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).