ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate

C12H12IN5O3 — CID 79309343

IUPACethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)Nc1ccccc1I
InChIInChI=1S/C12H12IN5O3/c1-2-21-12(20)11-15-16-17-18(11)7-10(19)14-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,19)
InChIKeyZWEVJARHEYAXPR-UHFFFAOYSA-N
MW401.16 g/mol
LogP1.09
Rot. Bonds5

About ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate

ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate (PubChem CID 79309343) has the molecular formula C12H12IN5O3 and a molecular weight of 401.16 g/mol. Its IUPAC name is ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate
PubChem CID79309343
Molecular FormulaC12H12IN5O3
Molecular Weight401.16 g/mol
Exact Mass401.00
IUPAC Nameethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)Nc1ccccc1I
InChIInChI=1S/C12H12IN5O3/c1-2-21-12(20)11-15-16-17-18(11)7-10(19)14-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,19)
InChIKeyZWEVJARHEYAXPR-UHFFFAOYSA-N
XLogP1.09
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(2-methoxyethylamino)-2-oxoethyl]tetrazole-5-carboxylate
CID 79318406
N-(2-iodophenyl)-2-propylsulfanylacetamide
CID 87023608
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
N-(2-iodophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1303765
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
CID 94942232
N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419704
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(2-iodophenyl)acetamide
CID 42998398
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate (CID 79309343) is ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC(=O)Nc1ccccc1I.
What is the InChIKey of ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate?
The InChIKey is ZWEVJARHEYAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O3/c1-2-21-12(20)11-15-16-17-18(11)7-10(19)14-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,19).
What are the key properties of ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate has a molecular weight of 401.16 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-iodoanilino)-2-oxoethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).