5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one

C12H12BrN3O2 — CID 81422093

IUPAC5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2noc(C3CC3)n2)c1=O
InChIInChI=1S/C12H12BrN3O2/c1-7-4-9(13)5-16(12(7)17)6-10-14-11(18-15-10)8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyKJQVFAOEDNOLHN-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.23
Rot. Bonds3

About 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one

5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one (PubChem CID 81422093) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one
PubChem CID81422093
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2noc(C3CC3)n2)c1=O
InChIInChI=1S/C12H12BrN3O2/c1-7-4-9(13)5-16(12(7)17)6-10-14-11(18-15-10)8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyKJQVFAOEDNOLHN-UHFFFAOYSA-N
XLogP2.23
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2-one
CID 81422735
5-bromo-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 66309150
7-bromo-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 78961073
3-[(4-bromopyrazol-1-yl)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 61495208
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
CID 60564994
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-one
CID 99836476
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 62129263
(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 95179461
(3S,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 115278431
[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]methanamine
CID 62222657
[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-2-yl]methanol
CID 66398685
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 167874709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one (CID 81422093) is 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one is Cc1cc(Br)cn(Cc2noc(C3CC3)n2)c1=O.
What is the InChIKey of 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one?
The InChIKey is KJQVFAOEDNOLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-4-9(13)5-16(12(7)17)6-10-14-11(18-15-10)8-2-3-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one?
5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one has a molecular weight of 310.15 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 81422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).