2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid

C13H16N2O4 — CID 82501420

IUPAC2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
SMILESCC1Oc2ccc(CNCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O4/c1-8-13(18)15(2)10-5-9(3-4-11(10)19-8)6-14-7-12(16)17/h3-5,8,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyCMBJSEZTHVHDMM-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.60
Rot. Bonds4

About 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid

2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid (PubChem CID 82501420) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
PubChem CID82501420
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
SMILESCC1Oc2ccc(CNCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O4/c1-8-13(18)15(2)10-5-9(3-4-11(10)19-8)6-14-7-12(16)17/h3-5,8,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyCMBJSEZTHVHDMM-UHFFFAOYSA-N
XLogP0.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
2,4-dimethyl-6-[(propan-2-ylamino)methyl]-1,4-benzoxazin-3-one
CID 82480298
N-[2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790097
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783721
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255670
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]oxolane-2-carboxamide
CID 110783702
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 82354987
2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110770696
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115191171

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid?
The IUPAC name of 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid (CID 82501420) is 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid is CC1Oc2ccc(CNCC(=O)O)cc2N(C)C1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid?
The InChIKey is CMBJSEZTHVHDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-13(18)15(2)10-5-9(3-4-11(10)19-8)6-14-7-12(16)17/h3-5,8,14H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid?
2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid is sourced from PubChem (CID 82501420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).