3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C9H7ClN2O2 — CID 136641174

IUPAC3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(CCl)cc2)no1
InChIInChI=1S/C9H7ClN2O2/c10-5-6-1-3-7(4-2-6)8-11-9(13)14-12-8/h1-4H,5H2,(H,11,12,13)
InChIKeyCZWDMQOTWSOWPF-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.77
Rot. Bonds2

About 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136641174) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136641174
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(CCl)cc2)no1
InChIInChI=1S/C9H7ClN2O2/c10-5-6-1-3-7(4-2-6)8-11-9(13)14-12-8/h1-4H,5H2,(H,11,12,13)
InChIKeyCZWDMQOTWSOWPF-UHFFFAOYSA-N
XLogP1.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136641174) is 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(CCl)cc2)no1.
What is the InChIKey of 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CZWDMQOTWSOWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-5-6-1-3-7(4-2-6)8-11-9(13)14-12-8/h1-4H,5H2,(H,11,12,13).
What are the key properties of 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 210.62 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136641174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).