2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole

C9H8BrN3O — CID 141188016

IUPAC2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cc2ccncc2Br)o1
InChIInChI=1S/C9H8BrN3O/c1-6-12-13-9(14-6)4-7-2-3-11-5-8(7)10/h2-3,5H,4H2,1H3
InChIKeyYVYYUVATKKSKKZ-UHFFFAOYSA-N
MW254.09 g/mol
LogP2.13
Rot. Bonds2

About 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole

2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 141188016) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID141188016
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cc2ccncc2Br)o1
InChIInChI=1S/C9H8BrN3O/c1-6-12-13-9(14-6)4-7-2-3-11-5-8(7)10/h2-3,5H,4H2,1H3
InChIKeyYVYYUVATKKSKKZ-UHFFFAOYSA-N
XLogP2.13
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole (CID 141188016) is 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(Cc2ccncc2Br)o1.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is YVYYUVATKKSKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-6-12-13-9(14-6)4-7-2-3-11-5-8(7)10/h2-3,5H,4H2,1H3.
What are the key properties of 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole?
2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 254.09 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyridinyl)methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 141188016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).