methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate

C13H12N2O4 — CID 14941502

IUPACmethyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate
SMILESCOC(=O)C1=NN2c3ccccc3C(=O)OC2CC1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)9-6-7-11-15(14-9)10-5-3-2-4-8(10)12(16)19-11/h2-5,11H,6-7H2,1H3
InChIKeyIZKRAGXEMIIHPZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.31
Rot. Bonds1

About methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate

methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate (PubChem CID 14941502) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate
PubChem CID14941502
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate
SMILESCOC(=O)C1=NN2c3ccccc3C(=O)OC2CC1
InChIInChI=1S/C13H12N2O4/c1-18-13(17)9-6-7-11-15(14-9)10-5-3-2-4-8(10)12(16)19-11/h2-5,11H,6-7H2,1H3
InChIKeyIZKRAGXEMIIHPZ-UHFFFAOYSA-N
XLogP1.31
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate?
The IUPAC name of methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate (CID 14941502) is methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate?
The canonical SMILES for methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate is COC(=O)C1=NN2c3ccccc3C(=O)OC2CC1.
What is the InChIKey of methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate?
The InChIKey is IZKRAGXEMIIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-13(17)9-6-7-11-15(14-9)10-5-3-2-4-8(10)12(16)19-11/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate?
methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-4,4a-dihydro-3H-pyridazino[1,6-a][3,1]benzoxazine-2-carboxylate is sourced from PubChem (CID 14941502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).