methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C12H13NO4 — CID 3154550

IUPACmethyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C12H13NO4/c1-8-3-4-10-9(5-8)13(6-12(15)16-2)11(14)7-17-10/h3-5H,6-7H2,1-2H3
InChIKeyPKSQSHWWGHMWOS-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 3154550) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID3154550
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOC(=O)CN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C12H13NO4/c1-8-3-4-10-9(5-8)13(6-12(15)16-2)11(14)7-17-10/h3-5H,6-7H2,1-2H3
InChIKeyPKSQSHWWGHMWOS-UHFFFAOYSA-N
XLogP0.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
N-(2-bromophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18774340
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410059
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
N-(4-chloro-3-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18773554
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3600725
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
ethyl 2-[[2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 23410098
methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate
CID 58828801
methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 20914076
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 3154550) is methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is COC(=O)CN1C(=O)COc2ccc(C)cc21.
What is the InChIKey of methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is PKSQSHWWGHMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-3-4-10-9(5-8)13(6-12(15)16-2)11(14)7-17-10/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 235.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 3154550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).