5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one

C11H10ClNO4 — CID 144865748

IUPAC5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(OCC3COC3)cc2o1
InChIInChI=1S/C11H10ClNO4/c12-7-1-8-10(17-11(14)13-8)2-9(7)16-5-6-3-15-4-6/h1-2,6H,3-5H2,(H,13,14)
InChIKeyXLTWVCWZGGWTNM-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.80
Rot. Bonds3

About 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one

5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 144865748) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one
PubChem CID144865748
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(OCC3COC3)cc2o1
InChIInChI=1S/C11H10ClNO4/c12-7-1-8-10(17-11(14)13-8)2-9(7)16-5-6-3-15-4-6/h1-2,6H,3-5H2,(H,13,14)
InChIKeyXLTWVCWZGGWTNM-UHFFFAOYSA-N
XLogP1.80
TPSA64.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one (CID 144865748) is 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Cl)c(OCC3COC3)cc2o1.
What is the InChIKey of 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is XLTWVCWZGGWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-7-1-8-10(17-11(14)13-8)2-9(7)16-5-6-3-15-4-6/h1-2,6H,3-5H2,(H,13,14).
What are the key properties of 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one?
5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 255.66 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 144865748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).