2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid

C14H14BrN3O3 — CID 114392714

IUPAC2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nc(-c3ccc(Br)cn3)no2)C1
InChIInChI=1S/C14H14BrN3O3/c1-7-4-9(10(5-7)14(19)20)13-17-12(18-21-13)11-3-2-8(15)6-16-11/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20)
InChIKeyDYIZNFWIMMDSOL-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.11
Rot. Bonds3

About 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid

2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114392714) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114392714
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(c2nc(-c3ccc(Br)cn3)no2)C1
InChIInChI=1S/C14H14BrN3O3/c1-7-4-9(10(5-7)14(19)20)13-17-12(18-21-13)11-3-2-8(15)6-16-11/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20)
InChIKeyDYIZNFWIMMDSOL-UHFFFAOYSA-N
XLogP3.11
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid (CID 114392714) is 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(c2nc(-c3ccc(Br)cn3)no2)C1.
What is the InChIKey of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is DYIZNFWIMMDSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-7-4-9(10(5-7)14(19)20)13-17-12(18-21-13)11-3-2-8(15)6-16-11/h2-3,6-7,9-10H,4-5H2,1H3,(H,19,20).
What are the key properties of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid?
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).