methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate

C7H8INO2 — CID 118988285

IUPACmethyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(I)c1C
InChIInChI=1S/C7H8INO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3,9H,1-2H3
InChIKeyWWSLEFVPDMVRSW-UHFFFAOYSA-N
MW265.05 g/mol
LogP1.71
Rot. Bonds1

About methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate

methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 118988285) has the molecular formula C7H8INO2 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID118988285
Molecular FormulaC7H8INO2
Molecular Weight265.05 g/mol
Exact Mass264.96
IUPAC Namemethyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(I)c1C
InChIInChI=1S/C7H8INO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3,9H,1-2H3
InChIKeyWWSLEFVPDMVRSW-UHFFFAOYSA-N
XLogP1.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate (CID 118988285) is methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(I)c1C.
What is the InChIKey of methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is WWSLEFVPDMVRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3,9H,1-2H3.
What are the key properties of methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate?
methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 265.05 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 118988285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).