2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid

C12H11NO5 — CID 166364767

IUPAC2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1NC(=O)CO2)C(=O)O
InChIInChI=1S/C12H11NO5/c1-7(12(15)16)5-17-8-3-2-4-9-11(8)13-10(14)6-18-9/h2-4H,1,5-6H2,(H,13,14)(H,15,16)
InChIKeyADJSXARGAMJHOI-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.04
Rot. Bonds4

About 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid

2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid (PubChem CID 166364767) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid
PubChem CID166364767
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1NC(=O)CO2)C(=O)O
InChIInChI=1S/C12H11NO5/c1-7(12(15)16)5-17-8-3-2-4-9-11(8)13-10(14)6-18-9/h2-4H,1,5-6H2,(H,13,14)(H,15,16)
InChIKeyADJSXARGAMJHOI-UHFFFAOYSA-N
XLogP1.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid (CID 166364767) is 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid is C=C(COc1cccc2c1NC(=O)CO2)C(=O)O.
What is the InChIKey of 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid?
The InChIKey is ADJSXARGAMJHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7(12(15)16)5-17-8-3-2-4-9-11(8)13-10(14)6-18-9/h2-4H,1,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid?
2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid is sourced from PubChem (CID 166364767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).