4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid

C12H12N2O5 — CID 82057830

IUPAC4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
SMILESCC1Oc2cc(C(=O)O)ccc2N(CC(N)=O)C1=O
InChIInChI=1S/C12H12N2O5/c1-6-11(16)14(5-10(13)15)8-3-2-7(12(17)18)4-9(8)19-6/h2-4,6H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyMNTYZRUZYXDJAL-UHFFFAOYSA-N
MW264.24 g/mol
LogP-0.02
Rot. Bonds3

About 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid

4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid (PubChem CID 82057830) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
PubChem CID82057830
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
SMILESCC1Oc2cc(C(=O)O)ccc2N(CC(N)=O)C1=O
InChIInChI=1S/C12H12N2O5/c1-6-11(16)14(5-10(13)15)8-3-2-7(12(17)18)4-9(8)19-6/h2-4,6H,5H2,1H3,(H2,13,15)(H,17,18)
InChIKeyMNTYZRUZYXDJAL-UHFFFAOYSA-N
XLogP-0.02
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 82035026
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 116995057
2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82025884
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid (CID 82057830) is 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid is CC1Oc2cc(C(=O)O)ccc2N(CC(N)=O)C1=O.
What is the InChIKey of 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is MNTYZRUZYXDJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6-11(16)14(5-10(13)15)8-3-2-7(12(17)18)4-9(8)19-6/h2-4,6H,5H2,1H3,(H2,13,15)(H,17,18).
What are the key properties of 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid?
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 82057830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).