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

C12H14N2O4 — CID 82346034

IUPAC2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H14N2O4/c1-2-8(12(16)17)14-10(15)6-18-9-5-3-4-7(13)11(9)14/h3-5,8H,2,6,13H2,1H3,(H,16,17)
InChIKeyAMVJGTBONOBGNZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.86
Rot. Bonds3

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

2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82346034) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82346034
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H14N2O4/c1-2-8(12(16)17)14-10(15)6-18-9-5-3-4-7(13)11(9)14/h3-5,8H,2,6,13H2,1H3,(H,16,17)
InChIKeyAMVJGTBONOBGNZ-UHFFFAOYSA-N
XLogP0.86
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.86
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-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82346033
5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82346079
5-amino-4-butyl-1,4-benzoxazin-3-one
CID 82346066
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82345860
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 82346003
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 84609544
5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 82346075
2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
CID 82155985
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 82346034) is 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1C(=O)COc2cccc(N)c21.
What is the InChIKey of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is AMVJGTBONOBGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8(12(16)17)14-10(15)6-18-9-5-3-4-7(13)11(9)14/h3-5,8H,2,6,13H2,1H3,(H,16,17).
What are the key properties of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82346034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).