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

C11H6Cl2N2O3 — CID 81252626

IUPAC(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-6(10(7)13)11-15-14-8(18-11)4-5-9(16)17/h1-5H,(H,16,17)/b5-4+
InChIKeyWOIKKKGANLYSOF-SNAWJCMRSA-N
MW285.09 g/mol
LogP3.14
Rot. Bonds3

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

(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252626) has the molecular formula C11H6Cl2N2O3 and a molecular weight of 285.09 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252626
Molecular FormulaC11H6Cl2N2O3
Molecular Weight285.09 g/mol
Exact Mass283.98
IUPAC Name(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-6(10(7)13)11-15-14-8(18-11)4-5-9(16)17/h1-5H,(H,16,17)/b5-4+
InChIKeyWOIKKKGANLYSOF-SNAWJCMRSA-N
XLogP3.14
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 53.14
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

(E)-3-(5-quinoxalin-5-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 104615564
2-chloro-5-(2,3-dichlorophenyl)-1,3,4-oxadiazole
CID 114771035
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257148
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
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
5-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911296
(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964085
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252626) is (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is WOIKKKGANLYSOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H6Cl2N2O3/c12-7-3-1-2-6(10(7)13)11-15-14-8(18-11)4-5-9(16)17/h1-5H,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 285.09 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).