5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one

C9H4ClN3O3 — CID 13094303

IUPAC5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2nc3cc(Cl)ccc3o2)o1
InChIInChI=1S/C9H4ClN3O3/c10-4-1-2-6-5(3-4)11-7(15-6)8-12-13-9(14)16-8/h1-3H,(H,13,14)
InChIKeyNXIPAFMSTLUXKR-UHFFFAOYSA-N
MW237.60 g/mol
LogP1.82
Rot. Bonds1

About 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one

5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 13094303) has the molecular formula C9H4ClN3O3 and a molecular weight of 237.60 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one
PubChem CID13094303
Molecular FormulaC9H4ClN3O3
Molecular Weight237.60 g/mol
Exact Mass236.99
IUPAC Name5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2nc3cc(Cl)ccc3o2)o1
InChIInChI=1S/C9H4ClN3O3/c10-4-1-2-6-5(3-4)11-7(15-6)8-12-13-9(14)16-8/h1-3H,(H,13,14)
InChIKeyNXIPAFMSTLUXKR-UHFFFAOYSA-N
XLogP1.82
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.60
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one (CID 13094303) is 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2nc3cc(Cl)ccc3o2)o1.
What is the InChIKey of 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is NXIPAFMSTLUXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN3O3/c10-4-1-2-6-5(3-4)11-7(15-6)8-12-13-9(14)16-8/h1-3H,(H,13,14).
What are the key properties of 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one?
5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 237.60 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-benzoxazol-2-yl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 13094303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).