ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate

C11H10IN2O4+ — CID 162406541

IUPACethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2I)cc1
InChIInChI=1S/C11H9IN2O4/c1-2-17-10(15)7-3-5-8(6-4-7)14-9(12)11(16)18-13-14/h3-6H,2H2,1H3/p+1
InChIKeyHLWSLENNZOPQRN-UHFFFAOYSA-O
MW361.12 g/mol
LogP1.03
Rot. Bonds3

About ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate

ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate (PubChem CID 162406541) has the molecular formula C11H10IN2O4+ and a molecular weight of 361.12 g/mol. Its IUPAC name is ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate
PubChem CID162406541
Molecular FormulaC11H10IN2O4+
Molecular Weight361.12 g/mol
Exact Mass360.97
IUPAC Nameethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2I)cc1
InChIInChI=1S/C11H9IN2O4/c1-2-17-10(15)7-3-5-8(6-4-7)14-9(12)11(16)18-13-14/h3-6H,2H2,1H3/p+1
InChIKeyHLWSLENNZOPQRN-UHFFFAOYSA-O
XLogP1.03
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
CID 135468106
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
CID 158970570
CID 158970570
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate?
The IUPAC name of ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate (CID 162406541) is ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate?
The canonical SMILES for ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate is CCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2I)cc1.
What is the InChIKey of ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate?
The InChIKey is HLWSLENNZOPQRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9IN2O4/c1-2-17-10(15)7-3-5-8(6-4-7)14-9(12)11(16)18-13-14/h3-6H,2H2,1H3/p+1.
What are the key properties of ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate?
ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate has a molecular weight of 361.12 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate is sourced from PubChem (CID 162406541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).