5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one

C10H10ClN3O2 — CID 136812230

IUPAC5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nnc(C(C)Cl)o2)c[nH]1
InChIInChI=1S/C10H10ClN3O2/c1-5-3-8(15)7(4-12-5)10-14-13-9(16-10)6(2)11/h3-4,6H,1-2H3,(H,12,15)
InChIKeyDDKFAGFIEOSDEV-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.03
Rot. Bonds2

About 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one

5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one (PubChem CID 136812230) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one
PubChem CID136812230
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nnc(C(C)Cl)o2)c[nH]1
InChIInChI=1S/C10H10ClN3O2/c1-5-3-8(15)7(4-12-5)10-14-13-9(16-10)6(2)11/h3-4,6H,1-2H3,(H,12,15)
InChIKeyDDKFAGFIEOSDEV-UHFFFAOYSA-N
XLogP2.03
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one
CID 136812719
2-(1-chloroethyl)-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 16768252
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
5-[3-(1-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136966610
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(2-bromo-5-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 43513067
2-(1-chloroethyl)-5-(2,6-difluorophenyl)-1,3,4-oxadiazole
CID 43513099
2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 115368709
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 136966660
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 82815077
5-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812623
2-(1-chloroethyl)-5-(5-fluoro-3-pyridinyl)-1,3,4-oxadiazole
CID 104785718

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one (CID 136812230) is 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(-c2nnc(C(C)Cl)o2)c[nH]1.
What is the InChIKey of 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one?
The InChIKey is DDKFAGFIEOSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-5-3-8(15)7(4-12-5)10-14-13-9(16-10)6(2)11/h3-4,6H,1-2H3,(H,12,15).
What are the key properties of 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one?
5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one has a molecular weight of 239.66 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 5-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 136812230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).