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

C11H9NO4 — CID 685879

IUPAC3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccccc2oc1=O
InChIInChI=1S/C11H9NO4/c13-10(14)6-5-8-11(15)16-9-4-2-1-3-7(9)12-8/h1-4H,5-6H2,(H,13,14)
InChIKeyGIFJHLAHTBXAFT-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.21
Rot. Bonds3

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

3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid (PubChem CID 685879) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid
PubChem CID685879
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccccc2oc1=O
InChIInChI=1S/C11H9NO4/c13-10(14)6-5-8-11(15)16-9-4-2-1-3-7(9)12-8/h1-4H,5-6H2,(H,13,14)
InChIKeyGIFJHLAHTBXAFT-UHFFFAOYSA-N
XLogP1.21
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid (CID 685879) is 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid is O=C(O)CCc1nc2ccccc2oc1=O.
What is the InChIKey of 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
The InChIKey is GIFJHLAHTBXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10(14)6-5-8-11(15)16-9-4-2-1-3-7(9)12-8/h1-4H,5-6H2,(H,13,14).
What are the key properties of 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid?
3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,4-benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 685879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).