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

C5H5IN2O2 — CID 22939881

IUPAC2-iodo-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(I)nc1C(=O)O
InChIInChI=1S/C5H5IN2O2/c1-2-3(4(9)10)8-5(6)7-2/h1H3,(H,7,8)(H,9,10)
InChIKeyRXRZKFRXHCNILZ-UHFFFAOYSA-N
MW252.01 g/mol
LogP1.02
Rot. Bonds1

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

2-iodo-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 22939881) has the molecular formula C5H5IN2O2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-iodo-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID22939881
Molecular FormulaC5H5IN2O2
Molecular Weight252.01 g/mol
Exact Mass251.94
IUPAC Name2-iodo-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(I)nc1C(=O)O
InChIInChI=1S/C5H5IN2O2/c1-2-3(4(9)10)8-5(6)7-2/h1H3,(H,7,8)(H,9,10)
InChIKeyRXRZKFRXHCNILZ-UHFFFAOYSA-N
XLogP1.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 51.02
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-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid (CID 22939881) is 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c(I)nc1C(=O)O.
What is the InChIKey of 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is RXRZKFRXHCNILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2/c1-2-3(4(9)10)8-5(6)7-2/h1H3,(H,7,8)(H,9,10).
What are the key properties of 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid?
2-iodo-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 252.01 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 22939881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).