[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate

C16H11NO4 — CID 745996

IUPAC[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C16H11NO4/c1-10(18)20-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(19)21-15/h2-9H,1H3
InChIKeyRJZHDQICKKWTNH-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.78
Rot. Bonds2

About [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate

[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate (PubChem CID 745996) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
PubChem CID745996
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C16H11NO4/c1-10(18)20-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(19)21-15/h2-9H,1H3
InChIKeyRJZHDQICKKWTNH-UHFFFAOYSA-N
XLogP2.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The IUPAC name of [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate (CID 745996) is [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate is CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The InChIKey is RJZHDQICKKWTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10(18)20-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(19)21-15/h2-9H,1H3.
What are the key properties of [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate has a molecular weight of 281.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate is sourced from PubChem (CID 745996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).