2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one

C14H9NO4 — CID 162655514

IUPAC2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one
SMILESO=c1cc(/C=C/c2nc3ccccc3o2)occ1O
InChIInChI=1S/C14H9NO4/c16-11-7-9(18-8-12(11)17)5-6-14-15-10-3-1-2-4-13(10)19-14/h1-8,17H/b6-5+
InChIKeyXQHYAPZLHHEVHY-AATRIKPKSA-N
MW255.23 g/mol
LogP2.66
Rot. Bonds2

About 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one

2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one (PubChem CID 162655514) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one
PubChem CID162655514
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one
SMILESO=c1cc(/C=C/c2nc3ccccc3o2)occ1O
InChIInChI=1S/C14H9NO4/c16-11-7-9(18-8-12(11)17)5-6-14-15-10-3-1-2-4-13(10)19-14/h1-8,17H/b6-5+
InChIKeyXQHYAPZLHHEVHY-AATRIKPKSA-N
XLogP2.66
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one (CID 162655514) is 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one is O=c1cc(/C=C/c2nc3ccccc3o2)occ1O.
What is the InChIKey of 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one?
The InChIKey is XQHYAPZLHHEVHY-AATRIKPKSA-N. The full InChI is InChI=1S/C14H9NO4/c16-11-7-9(18-8-12(11)17)5-6-14-15-10-3-1-2-4-13(10)19-14/h1-8,17H/b6-5+.
What are the key properties of 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one?
2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one has a molecular weight of 255.23 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 162655514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).