1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C13H12Cl2N2O2 — CID 63345558

IUPAC1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-8(18)6-13-16-12(17-19-13)7-9-10(14)4-3-5-11(9)15/h3-5H,2,6-7H2,1H3
InChIKeyOMRNDBXDTZDQKU-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63345558) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63345558
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-8(18)6-13-16-12(17-19-13)7-9-10(14)4-3-5-11(9)15/h3-5H,2,6-7H2,1H3
InChIKeyOMRNDBXDTZDQKU-UHFFFAOYSA-N
XLogP3.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349427
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349429
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62047964
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63349341
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63351142
5-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 139617834
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63345558) is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(Cc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is OMRNDBXDTZDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-2-8(18)6-13-16-12(17-19-13)7-9-10(14)4-3-5-11(9)15/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 299.16 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63345558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).