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

C10H10BrN3O2 — CID 136812235

IUPAC3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
SMILESCCC(Br)c1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C10H10BrN3O2/c1-2-7(11)10-14-13-9(16-10)6-5-12-4-3-8(6)15/h3-5,7H,2H2,1H3,(H,12,15)
InChIKeyROJSHCVBWPQQKS-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.27
Rot. Bonds3

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

3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one (PubChem CID 136812235) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
PubChem CID136812235
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
SMILESCCC(Br)c1nnc(-c2c[nH]ccc2=O)o1
InChIInChI=1S/C10H10BrN3O2/c1-2-7(11)10-14-13-9(16-10)6-5-12-4-3-8(6)15/h3-5,7H,2H2,1H3,(H,12,15)
InChIKeyROJSHCVBWPQQKS-UHFFFAOYSA-N
XLogP2.27
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.27
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

3-[5-[2-(methylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
CID 136812739
2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
3-[5-[2-(propan-2-ylamino)ethyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one
CID 136966625
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132
2-(1-bromopropyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
CID 104669994
2-(4-bromo-2-fluorophenyl)-5-(1-bromopropyl)-1,3,4-oxadiazole
CID 55124393
2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
CID 106860714
2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 62856513
2-(1-bromopropyl)-5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-[[5-(4-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 136812459

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one (CID 136812235) is 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one is CCC(Br)c1nnc(-c2c[nH]ccc2=O)o1.
What is the InChIKey of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
The InChIKey is ROJSHCVBWPQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-2-7(11)10-14-13-9(16-10)6-5-12-4-3-8(6)15/h3-5,7H,2H2,1H3,(H,12,15).
What are the key properties of 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one?
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one has a molecular weight of 284.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).