ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate

C9H12INO2 — CID 132992464

IUPACethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(I)c1CC
InChIInChI=1S/C9H12INO2/c1-3-6-7(5-11-8(6)10)9(12)13-4-2/h5,11H,3-4H2,1-2H3
InChIKeySXDNBRWJRGAWNG-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.36
Rot. Bonds3

About ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate

ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate (PubChem CID 132992464) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
PubChem CID132992464
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(I)c1CC
InChIInChI=1S/C9H12INO2/c1-3-6-7(5-11-8(6)10)9(12)13-4-2/h5,11H,3-4H2,1-2H3
InChIKeySXDNBRWJRGAWNG-UHFFFAOYSA-N
XLogP2.36
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.36
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

diethyl 2-ethyl-1H-pyrrole-3,4-dicarboxylate
CID 121015698
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 5-[(Z)-hydroxyiminomethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 136759288
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 5-fluoro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 57360922
ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate (CID 132992464) is ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(I)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate?
The InChIKey is SXDNBRWJRGAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2/c1-3-6-7(5-11-8(6)10)9(12)13-4-2/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate?
ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate has a molecular weight of 293.10 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-iodo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 132992464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).