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

C12H9BrN2O3 — CID 81475795

IUPAC(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1Br
InChIInChI=1S/C12H9BrN2O3/c1-7-2-3-8(6-9(7)13)12-15-14-10(18-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyFFXFJIHCZQPGIF-SNAWJCMRSA-N
MW309.12 g/mol
LogP2.91
Rot. Bonds3

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

(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81475795) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81475795
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1Br
InChIInChI=1S/C12H9BrN2O3/c1-7-2-3-8(6-9(7)13)12-15-14-10(18-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyFFXFJIHCZQPGIF-SNAWJCMRSA-N
XLogP2.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964084
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
2-(3-bromo-4-methylphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771763
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81475795) is (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is Cc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1Br.
What is the InChIKey of (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is FFXFJIHCZQPGIF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c1-7-2-3-8(6-9(7)13)12-15-14-10(18-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 309.12 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81475795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).