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

C11H11NO4 — CID 3321885

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyBHULHAHXIGPYKV-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.89
Rot. Bonds3

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

3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 3321885) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID3321885
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyBHULHAHXIGPYKV-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 3321885) is 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid is O=C(O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is BHULHAHXIGPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 3321885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).