2-iodo-5-propyl-1H-imidazole-4-carboxylic acid

C7H9IN2O2 — CID 22025962

IUPAC2-iodo-5-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1[nH]c(I)nc1C(=O)O
InChIInChI=1S/C7H9IN2O2/c1-2-3-4-5(6(11)12)10-7(8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeySJXRRHIWQMCVSJ-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.66
Rot. Bonds3

About 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid

2-iodo-5-propyl-1H-imidazole-4-carboxylic acid (PubChem CID 22025962) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-iodo-5-propyl-1H-imidazole-4-carboxylic acid
PubChem CID22025962
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name2-iodo-5-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1[nH]c(I)nc1C(=O)O
InChIInChI=1S/C7H9IN2O2/c1-2-3-4-5(6(11)12)10-7(8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeySJXRRHIWQMCVSJ-UHFFFAOYSA-N
XLogP1.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid (CID 22025962) is 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid is CCCc1[nH]c(I)nc1C(=O)O.
What is the InChIKey of 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid?
The InChIKey is SJXRRHIWQMCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-2-3-4-5(6(11)12)10-7(8)9-4/h2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid?
2-iodo-5-propyl-1H-imidazole-4-carboxylic acid has a molecular weight of 280.06 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-propyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 22025962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).