1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid

C12H12N2O4 — CID 84632993

IUPAC1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N1C(=O)CNCC1CO2
InChIInChI=1S/C12H12N2O4/c15-11-5-13-4-8-6-18-10-2-1-7(12(16)17)3-9(10)14(8)11/h1-3,8,13H,4-6H2,(H,16,17)
InChIKeySFOHTRFZMQKQML-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.08
Rot. Bonds1

About 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid

1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid (PubChem CID 84632993) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid
PubChem CID84632993
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N1C(=O)CNCC1CO2
InChIInChI=1S/C12H12N2O4/c15-11-5-13-4-8-6-18-10-2-1-7(12(16)17)3-9(10)14(8)11/h1-3,8,13H,4-6H2,(H,16,17)
InChIKeySFOHTRFZMQKQML-UHFFFAOYSA-N
XLogP0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid?
The IUPAC name of 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid (CID 84632993) is 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid.
What is the SMILES notation for 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid?
The canonical SMILES for 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid is O=C(O)c1ccc2c(c1)N1C(=O)CNCC1CO2.
What is the InChIKey of 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid?
The InChIKey is SFOHTRFZMQKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11-5-13-4-8-6-18-10-2-1-7(12(16)17)3-9(10)14(8)11/h1-3,8,13H,4-6H2,(H,16,17).
What are the key properties of 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid?
1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid is sourced from PubChem (CID 84632993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).