ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate

C7H11IN2O2 — CID 142704352

IUPACethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate
SMILESCCOC(=O)C1=NI=C(CC)N1
InChIInChI=1S/C7H11IN2O2/c1-3-5-8-10-6(9-5)7(11)12-4-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyIYHZGVCRHFOUJS-UHFFFAOYSA-N
MW282.08 g/mol
LogP0.98
Rot. Bonds3

About ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate

ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate (PubChem CID 142704352) has the molecular formula C7H11IN2O2 and a molecular weight of 282.08 g/mol. Its IUPAC name is ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate
PubChem CID142704352
Molecular FormulaC7H11IN2O2
Molecular Weight282.08 g/mol
Exact Mass281.99
IUPAC Nameethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate
SMILESCCOC(=O)C1=NI=C(CC)N1
InChIInChI=1S/C7H11IN2O2/c1-3-5-8-10-6(9-5)7(11)12-4-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyIYHZGVCRHFOUJS-UHFFFAOYSA-N
XLogP0.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 135044119
CID 135044119
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diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
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ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
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ethyl 1-methyl-2H-pyrido[3,2-e][1,2,4]triazine-3-carboxylate
CID 45097652
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70631685
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate (CID 142704352) is ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate is CCOC(=O)C1=NI=C(CC)N1.
What is the InChIKey of ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate?
The InChIKey is IYHZGVCRHFOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2O2/c1-3-5-8-10-6(9-5)7(11)12-4-2/h3-4H2,1-2H3,(H,9,10).
What are the key properties of ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate?
ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate has a molecular weight of 282.08 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carboxylate is sourced from PubChem (CID 142704352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).