2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid

C11H12N2O4 — CID 116994774

IUPAC2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid
SMILESCNC(C(=O)O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H12N2O4/c1-12-10(11(15)16)6-2-3-7-8(4-6)17-5-9(14)13-7/h2-4,10,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYQPLCRQHESSTGM-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.36
Rot. Bonds3

About 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid

2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid (PubChem CID 116994774) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid
PubChem CID116994774
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid
SMILESCNC(C(=O)O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H12N2O4/c1-12-10(11(15)16)6-2-3-7-8(4-6)17-5-9(14)13-7/h2-4,10,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYQPLCRQHESSTGM-UHFFFAOYSA-N
XLogP0.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 13090333
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid?
The IUPAC name of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid (CID 116994774) is 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid.
What is the SMILES notation for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid?
The canonical SMILES for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid is CNC(C(=O)O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid?
The InChIKey is YQPLCRQHESSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-12-10(11(15)16)6-2-3-7-8(4-6)17-5-9(14)13-7/h2-4,10,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid?
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid has a molecular weight of 236.23 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetic acid is sourced from PubChem (CID 116994774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).