ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate

C10H13I2NO2 — CID 16679736

IUPACethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c(I)c1I
InChIInChI=1S/C10H13I2NO2/c1-3-5-6-7(11)9(12)13-8(6)10(14)15-4-2/h13H,3-5H2,1-2H3
InChIKeySNYMLPWTWJGEIG-UHFFFAOYSA-N
MW433.03 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate

ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate (PubChem CID 16679736) has the molecular formula C10H13I2NO2 and a molecular weight of 433.03 g/mol. Its IUPAC name is ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate
PubChem CID16679736
Molecular FormulaC10H13I2NO2
Molecular Weight433.03 g/mol
Exact Mass432.90
IUPAC Nameethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c(I)c1I
InChIInChI=1S/C10H13I2NO2/c1-3-5-6-7(11)9(12)13-8(6)10(14)15-4-2/h13H,3-5H2,1-2H3
InChIKeySNYMLPWTWJGEIG-UHFFFAOYSA-N
XLogP3.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.03
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate
CID 44718742

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate (CID 16679736) is ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate is CCCc1c(C(=O)OCC)[nH]c(I)c1I.
What is the InChIKey of ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate?
The InChIKey is SNYMLPWTWJGEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I2NO2/c1-3-5-6-7(11)9(12)13-8(6)10(14)15-4-2/h13H,3-5H2,1-2H3.
What are the key properties of ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate?
ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate has a molecular weight of 433.03 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16679736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).