4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

C12H13NO5 — CID 82057912

IUPAC4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOCN1C(=O)C(C)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO5/c1-7-11(14)13(6-17-2)9-5-8(12(15)16)3-4-10(9)18-7/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyWDRZYLBZZZBVEW-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.10
Rot. Bonds3

About 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 82057912) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID82057912
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCOCN1C(=O)C(C)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO5/c1-7-11(14)13(6-17-2)9-5-8(12(15)16)3-4-10(9)18-7/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyWDRZYLBZZZBVEW-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 82057912) is 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is COCN1C(=O)C(C)Oc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is WDRZYLBZZZBVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-11(14)13(6-17-2)9-5-8(12(15)16)3-4-10(9)18-7/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 82057912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).