N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide

C12H12IN3O — CID 71851169

IUPACN-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide
SMILESCc1c(I)cccc1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H12IN3O/c1-8-9(3-2-4-10(8)13)12(17)16-7-11-14-5-6-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyILUQZCFYCVJDCY-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.25
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide

N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide (PubChem CID 71851169) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide
PubChem CID71851169
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide
SMILESCc1c(I)cccc1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H12IN3O/c1-8-9(3-2-4-10(8)13)12(17)16-7-11-14-5-6-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyILUQZCFYCVJDCY-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.25
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 N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide (CID 71851169) is N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide is Cc1c(I)cccc1C(=O)NCc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide?
The InChIKey is ILUQZCFYCVJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-8-9(3-2-4-10(8)13)12(17)16-7-11-14-5-6-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide?
N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide has a molecular weight of 341.15 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-iodo-2-methylbenzamide is sourced from PubChem (CID 71851169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).