methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate

C10H9NO4 — CID 2974054

IUPACmethyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWPGYGHFVLMZWHI-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.80
Rot. Bonds1

About methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate

methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate (PubChem CID 2974054) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
PubChem CID2974054
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Namemethyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWPGYGHFVLMZWHI-UHFFFAOYSA-N
XLogP0.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate (CID 2974054) is methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The InChIKey is WPGYGHFVLMZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate has a molecular weight of 207.18 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 2974054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).