6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one

C12H13NO4 — CID 59543394

IUPAC6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OC3CCCCO3)cc2o1
InChIInChI=1S/C12H13NO4/c14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11/h4-5,7,11H,1-3,6H2,(H,13,14)
InChIKeyCXDPPHSSTYPLAV-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.03
Rot. Bonds2

About 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one

6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one (PubChem CID 59543394) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
PubChem CID59543394
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OC3CCCCO3)cc2o1
InChIInChI=1S/C12H13NO4/c14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11/h4-5,7,11H,1-3,6H2,(H,13,14)
InChIKeyCXDPPHSSTYPLAV-UHFFFAOYSA-N
XLogP2.03
TPSA64.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one (CID 59543394) is 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(OC3CCCCO3)cc2o1.
What is the InChIKey of 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is CXDPPHSSTYPLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11/h4-5,7,11H,1-3,6H2,(H,13,14).
What are the key properties of 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one?
6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 235.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59543394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).