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

C10H12INO3 — CID 11461379

IUPAC4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid
SMILESCc1c(C=O)[nH]c(I)c1CCCC(=O)O
InChIInChI=1S/C10H12INO3/c1-6-7(3-2-4-9(14)15)10(11)12-8(6)5-13/h5,12H,2-4H2,1H3,(H,14,15)
InChIKeyMGTKLTFFXZBBOQ-UHFFFAOYSA-N
MW321.11 g/mol
LogP2.15
Rot. Bonds5

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

4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid (PubChem CID 11461379) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid
PubChem CID11461379
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Name4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid
SMILESCc1c(C=O)[nH]c(I)c1CCCC(=O)O
InChIInChI=1S/C10H12INO3/c1-6-7(3-2-4-9(14)15)10(11)12-8(6)5-13/h5,12H,2-4H2,1H3,(H,14,15)
InChIKeyMGTKLTFFXZBBOQ-UHFFFAOYSA-N
XLogP2.15
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid?
The IUPAC name of 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid (CID 11461379) is 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid is Cc1c(C=O)[nH]c(I)c1CCCC(=O)O.
What is the InChIKey of 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid?
The InChIKey is MGTKLTFFXZBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3/c1-6-7(3-2-4-9(14)15)10(11)12-8(6)5-13/h5,12H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid?
4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid has a molecular weight of 321.11 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid is sourced from PubChem (CID 11461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).