ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate

C10H14INO2 — CID 12604233

IUPACethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(I)n(C)c1C
InChIInChI=1S/C10H14INO2/c1-5-14-10(13)8-6(2)9(11)12(4)7(8)3/h5H2,1-4H3
InChIKeySEGVQMWMZJCWHD-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.42
Rot. Bonds2

About ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate

ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate (PubChem CID 12604233) has the molecular formula C10H14INO2 and a molecular weight of 307.13 g/mol. Its IUPAC name is ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate
PubChem CID12604233
Molecular FormulaC10H14INO2
Molecular Weight307.13 g/mol
Exact Mass307.01
IUPAC Nameethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(I)n(C)c1C
InChIInChI=1S/C10H14INO2/c1-5-14-10(13)8-6(2)9(11)12(4)7(8)3/h5H2,1-4H3
InChIKeySEGVQMWMZJCWHD-UHFFFAOYSA-N
XLogP2.42
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate (CID 12604233) is ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(I)n(C)c1C.
What is the InChIKey of ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate?
The InChIKey is SEGVQMWMZJCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14INO2/c1-5-14-10(13)8-6(2)9(11)12(4)7(8)3/h5H2,1-4H3.
What are the key properties of ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate?
ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate has a molecular weight of 307.13 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1,2,4-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 12604233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).