methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate

C10H9NO4 — CID 59153381

IUPACmethyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C10H9NO4/c1-14-10(13)6-3-2-4-7-9(6)11-8(12)5-15-7/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGICYBPVXQLNXKH-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.80
Rot. Bonds1

About methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate

methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate (PubChem CID 59153381) 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-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
PubChem CID59153381
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Namemethyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C10H9NO4/c1-14-10(13)6-3-2-4-7-9(6)11-8(12)5-15-7/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGICYBPVXQLNXKH-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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Related Compounds

ethyl 2-[(3-oxo-4H-1,4-benzoxazine-5-carbonyl)amino]benzoate
CID 110699795
N-[(2-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699663
N-(3-methylbutyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699703
N-(4-tert-butylphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699731
N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699743
N-cyclohexyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699638
N-(2,5-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699718
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
CID 115098661
N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide
CID 126834988
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
3-oxo-N-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazine-5-carboxamide
CID 110699758

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate (CID 59153381) is methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate is COC(=O)c1cccc2c1NC(=O)CO2.
What is the InChIKey of methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The InChIKey is GICYBPVXQLNXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-14-10(13)6-3-2-4-7-9(6)11-8(12)5-15-7/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate?
methyl 3-oxo-4H-1,4-benzoxazine-5-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-5-carboxylate is sourced from PubChem (CID 59153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).