methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate

C13H15IN2O2 — CID 91112860

IUPACmethyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(I)c2nc(CC(C)C)[nH]c2c1
InChIInChI=1S/C13H15IN2O2/c1-7(2)4-11-15-10-6-8(13(17)18-3)5-9(14)12(10)16-11/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyQMZLUCYOVNMNLF-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.15
Rot. Bonds3

About methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate

methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91112860) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate
PubChem CID91112860
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(I)c2nc(CC(C)C)[nH]c2c1
InChIInChI=1S/C13H15IN2O2/c1-7(2)4-11-15-10-6-8(13(17)18-3)5-9(14)12(10)16-11/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyQMZLUCYOVNMNLF-UHFFFAOYSA-N
XLogP3.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate (CID 91112860) is methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1cc(I)c2nc(CC(C)C)[nH]c2c1.
What is the InChIKey of methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is QMZLUCYOVNMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-7(2)4-11-15-10-6-8(13(17)18-3)5-9(14)12(10)16-11/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate?
methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-iodo-2-(2-methylpropyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91112860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).