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

C12H11BrN2O4 — CID 81475602

IUPAC2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESCc1ccc(-c2nnc(COCC(=O)O)o2)cc1Br
InChIInChI=1S/C12H11BrN2O4/c1-7-2-3-8(4-9(7)13)12-15-14-10(19-12)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyXBWUXGSFJPODJC-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.41
Rot. Bonds5

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

2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (PubChem CID 81475602) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
PubChem CID81475602
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESCc1ccc(-c2nnc(COCC(=O)O)o2)cc1Br
InChIInChI=1S/C12H11BrN2O4/c1-7-2-3-8(4-9(7)13)12-15-14-10(19-12)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyXBWUXGSFJPODJC-UHFFFAOYSA-N
XLogP2.41
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327708
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61329835
2-[[5-(5-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327899
2-[[5-(6-oxo-1H-pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 136710745
2-[[5-(3-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 63798602
2-[[5-(2-bromofuran-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 106855287
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327335
2-[[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 135969087
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
2-(3-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771763
2-[[5-(2-ethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 114103591

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (CID 81475602) is 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is Cc1ccc(-c2nnc(COCC(=O)O)o2)cc1Br.
What is the InChIKey of 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The InChIKey is XBWUXGSFJPODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-7-2-3-8(4-9(7)13)12-15-14-10(19-12)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid has a molecular weight of 327.13 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 81475602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).