5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one

C13H8ClNO3 — CID 13477438

IUPAC5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Oc3ccccc3)cc2o1
InChIInChI=1S/C13H8ClNO3/c14-9-6-10-12(18-13(16)15-10)7-11(9)17-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyZDOYAMFPYNHLEM-UHFFFAOYSA-N
MW261.66 g/mol
LogP3.57
Rot. Bonds2

About 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one

5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one (PubChem CID 13477438) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one
PubChem CID13477438
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Oc3ccccc3)cc2o1
InChIInChI=1S/C13H8ClNO3/c14-9-6-10-12(18-13(16)15-10)7-11(9)17-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyZDOYAMFPYNHLEM-UHFFFAOYSA-N
XLogP3.57
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one (CID 13477438) is 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Cl)c(Oc3ccccc3)cc2o1.
What is the InChIKey of 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one?
The InChIKey is ZDOYAMFPYNHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-9-6-10-12(18-13(16)15-10)7-11(9)17-8-4-2-1-3-5-8/h1-7H,(H,15,16).
What are the key properties of 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one?
5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one has a molecular weight of 261.66 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 13477438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).