methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate

C10H12INO3 — CID 11255682

IUPACmethyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(I)[nH]c(C=O)c1C
InChIInChI=1S/C10H12INO3/c1-6-7(3-4-9(14)15-2)10(11)12-8(6)5-13/h5,12H,3-4H2,1-2H3
InChIKeyFSROKOIAHZLHEQ-UHFFFAOYSA-N
MW321.11 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate

methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate (PubChem CID 11255682) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate
PubChem CID11255682
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Namemethyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(I)[nH]c(C=O)c1C
InChIInChI=1S/C10H12INO3/c1-6-7(3-4-9(14)15-2)10(11)12-8(6)5-13/h5,12H,3-4H2,1-2H3
InChIKeyFSROKOIAHZLHEQ-UHFFFAOYSA-N
XLogP1.85
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate (CID 11255682) is methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate is COC(=O)CCc1c(I)[nH]c(C=O)c1C.
What is the InChIKey of methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate?
The InChIKey is FSROKOIAHZLHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3/c1-6-7(3-4-9(14)15-2)10(11)12-8(6)5-13/h5,12H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate?
methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate has a molecular weight of 321.11 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 11255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).