[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

C14H9NO5 — CID 695621

IUPAC[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1
InChIInChI=1S/C14H9NO5/c1-8(16)19-9-4-5-11-10(7-9)14(17)20-13(15-11)12-3-2-6-18-12/h2-7H,1H3
InChIKeyYMSZOEWYXREGFF-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.37
Rot. Bonds2

About [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 695621) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID695621
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1
InChIInChI=1S/C14H9NO5/c1-8(16)19-9-4-5-11-10(7-9)14(17)20-13(15-11)12-3-2-6-18-12/h2-7H,1H3
InChIKeyYMSZOEWYXREGFF-UHFFFAOYSA-N
XLogP2.37
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
CID 5377701
2-(5-bromo-2-furyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 1254022
2-[2-(2-methoxyphenyl)vinyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 5741500
2-(furan-2-yl)-4H-3,1-benzoxazin-4-one
CID 296003
Stk027832
CID 745996
2-(3-Propoxyphenyl)-3,1-benzoxazin-4-one
CID 1929706
2-(5-bromo-2-furyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 1026525
2-(5-bromo-2-furyl)-4H-3,1-benzoxazin-4-one
CID 1254875
2-(Furan-2-yl)-5-methyl-3,1-benzoxazin-4-one
CID 2812525
2-(3-Ethoxyphenyl)-3,1-benzoxazin-4-one
CID 711863
2-(benzofuran-2-yl)-4-oxo-4H-benzo[d][1,3]oxazin-6-yl acetate
CID 6494116
2-[2-(4-formylphenyl)vinyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CID 5378406

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 695621) is [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1.
What is the InChIKey of [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is YMSZOEWYXREGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c1-8(16)19-9-4-5-11-10(7-9)14(17)20-13(15-11)12-3-2-6-18-12/h2-7H,1H3.
What are the key properties of [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 271.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 695621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).