2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid

C11H9NO6 — CID 134107078

IUPAC2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(=O)c2ccccc2O1
InChIInChI=1S/C11H9NO6/c13-8(14)5-11(10(16)17)12-9(15)6-3-1-2-4-7(6)18-11/h1-4H,5H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyRURVHDMNGPTKQR-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.06
Rot. Bonds3

About 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid

2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid (PubChem CID 134107078) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
PubChem CID134107078
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)NC(=O)c2ccccc2O1
InChIInChI=1S/C11H9NO6/c13-8(14)5-11(10(16)17)12-9(15)6-3-1-2-4-7(6)18-11/h1-4H,5H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyRURVHDMNGPTKQR-UHFFFAOYSA-N
XLogP0.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dibenzyl-3H-1,3-benzoxazin-4-one
CID 10019468
(2R)-2-methyl-2-propyl-3H-1,3-benzoxazin-4-one
CID 684178
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
2-(4-fluorophenyl)-2-methyl-3H-1,3-benzoxazin-4-one
CID 23821936
1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
CID 6925492
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
(2R)-1'-acetylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 26183224
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
(2R)-2-methyl-3-methylidene-1-benzofuran-2-carboxylic acid
CID 86339718

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid (CID 134107078) is 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid is O=C(O)CC1(C(=O)O)NC(=O)c2ccccc2O1.
What is the InChIKey of 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid?
The InChIKey is RURVHDMNGPTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c13-8(14)5-11(10(16)17)12-9(15)6-3-1-2-4-7(6)18-11/h1-4H,5H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid?
2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid has a molecular weight of 251.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 134107078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).