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

C11H12N2O4 — CID 82346033

IUPAC2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C11H12N2O4/c1-6(11(15)16)13-9(14)5-17-8-4-2-3-7(12)10(8)13/h2-4,6H,5,12H2,1H3,(H,15,16)
InChIKeyVRGYGTACWHUXQQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.47
Rot. Bonds2

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

2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82346033) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82346033
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)COc2cccc(N)c21
InChIInChI=1S/C11H12N2O4/c1-6(11(15)16)13-9(14)5-17-8-4-2-3-7(12)10(8)13/h2-4,6H,5,12H2,1H3,(H,15,16)
InChIKeyVRGYGTACWHUXQQ-UHFFFAOYSA-N
XLogP0.47
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 82346033) is 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC(C(=O)O)N1C(=O)COc2cccc(N)c21.
What is the InChIKey of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is VRGYGTACWHUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6(11(15)16)13-9(14)5-17-8-4-2-3-7(12)10(8)13/h2-4,6H,5,12H2,1H3,(H,15,16).
What are the key properties of 2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.47, 2 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)propanoic acid is sourced from PubChem (CID 82346033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).