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

C11H10N2O4 — CID 81252444

IUPAC(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2nnc(/C=C/C(=O)O)o2)c(C)o1
InChIInChI=1S/C11H10N2O4/c1-6-5-8(7(2)16-6)11-13-12-9(17-11)3-4-10(14)15/h3-5H,1-2H3,(H,14,15)/b4-3+
InChIKeyJQMKFXDYEKFFIV-ONEGZZNKSA-N
MW234.21 g/mol
LogP2.04
Rot. Bonds3

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

(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252444) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252444
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCc1cc(-c2nnc(/C=C/C(=O)O)o2)c(C)o1
InChIInChI=1S/C11H10N2O4/c1-6-5-8(7(2)16-6)11-13-12-9(17-11)3-4-10(14)15/h3-5H,1-2H3,(H,14,15)/b4-3+
InChIKeyJQMKFXDYEKFFIV-ONEGZZNKSA-N
XLogP2.04
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid with MolForge

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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-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964085
(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257148
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252626
2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylamino]acetic acid
CID 43465858
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81258164
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252444) is (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is Cc1cc(-c2nnc(/C=C/C(=O)O)o2)c(C)o1.
What is the InChIKey of (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is JQMKFXDYEKFFIV-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-6-5-8(7(2)16-6)11-13-12-9(17-11)3-4-10(14)15/h3-5H,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 234.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).