2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C13H16N2O4 — CID 82345996

IUPAC2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1Oc2cccc(N)c2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C13H16N2O4/c1-7-11(16)15(13(2,3)12(17)18)10-8(14)5-4-6-9(10)19-7/h4-7H,14H2,1-3H3,(H,17,18)
InChIKeyHBUOKBJIZSOLHK-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.25
Rot. Bonds2

About 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 82345996) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID82345996
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1Oc2cccc(N)c2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C13H16N2O4/c1-7-11(16)15(13(2,3)12(17)18)10-8(14)5-4-6-9(10)19-7/h4-7H,14H2,1-3H3,(H,17,18)
InChIKeyHBUOKBJIZSOLHK-UHFFFAOYSA-N
XLogP1.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 82345925
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82345940
5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345995
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82345948
5-amino-2-methyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82345993
2,4,5-trimethyl-1,4-benzoxazin-3-one
CID 83753043
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346236
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid
CID 82345687

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 82345996) is 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CC1Oc2cccc(N)c2N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is HBUOKBJIZSOLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7-11(16)15(13(2,3)12(17)18)10-8(14)5-4-6-9(10)19-7/h4-7H,14H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82345996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).