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

C11H9BrN2O3 — CID 24878776

IUPAC2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)5-9-13-10(17-14-9)6-11(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyHNHORUOORHJDLW-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.05
Rot. Bonds4

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

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 24878776) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID24878776
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)5-9-13-10(17-14-9)6-11(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyHNHORUOORHJDLW-UHFFFAOYSA-N
XLogP2.05
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-1,2,4-oxadiazole-5-acetic acid
CID 7017713
3-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 13306119
2-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878719
2-[3-[(4-Bromo-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878777
2-[3-(4-Bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878664
2-[3-[[4-(Trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878666
2-[3-[(4-Methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878722
2-(3-Benzyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 21312937
2-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878775
3-[(4-Bromophenyl)methyl]-5-(fluoromethyl)-1,2,4-oxadiazole
CID 67893340
2-[[3-[(4-Bromophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545763
2-[3-[(3,5-Difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 54959366

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid (CID 24878776) is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is HNHORUOORHJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)5-9-13-10(17-14-9)6-11(15)16/h1-4H,5-6H2,(H,15,16).
What are the key properties of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 297.11 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 24878776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).