3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H15BrN2O3 — CID 64835195

IUPAC3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C15H15BrN2O3/c1-15(2)11(12(15)14(19)20)13-17-10(18-21-13)7-8-5-3-4-6-9(8)16/h3-6,11-12H,7H2,1-2H3,(H,19,20)
InChIKeyOZAUSDKPGMIVNV-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.25
Rot. Bonds4

About 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835195) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835195
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C15H15BrN2O3/c1-15(2)11(12(15)14(19)20)13-17-10(18-21-13)7-8-5-3-4-6-9(8)16/h3-6,11-12H,7H2,1-2H3,(H,19,20)
InChIKeyOZAUSDKPGMIVNV-UHFFFAOYSA-N
XLogP3.25
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835195) is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OZAUSDKPGMIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-15(2)11(12(15)14(19)20)13-17-10(18-21-13)7-8-5-3-4-6-9(8)16/h3-6,11-12H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).