5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid

C14H15BrN2O3 — CID 107915268

IUPAC5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESCc1ccc(-c2noc(CCCCC(=O)O)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-9-6-7-10(11(15)8-9)14-16-12(20-17-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyXQNVPNXINGOAHO-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.60
Rot. Bonds6

About 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid

5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (PubChem CID 107915268) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
PubChem CID107915268
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESCc1ccc(-c2noc(CCCCC(=O)O)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-9-6-7-10(11(15)8-9)14-16-12(20-17-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyXQNVPNXINGOAHO-UHFFFAOYSA-N
XLogP3.60
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 114015496
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 107915774
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 114015428
3-[3-(6-methyl-2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 136748589
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62596472

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The IUPAC name of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (CID 107915268) is 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The canonical SMILES for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is Cc1ccc(-c2noc(CCCCC(=O)O)n2)c(Br)c1.
What is the InChIKey of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The InChIKey is XQNVPNXINGOAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-9-6-7-10(11(15)8-9)14-16-12(20-17-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 107915268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).