1-iodo-3-methylbenzimidazol-2-one

C8H7IN2O — CID 87134474

IUPAC1-iodo-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(I)c2ccccc21
InChIInChI=1S/C8H7IN2O/c1-10-6-4-2-3-5-7(6)11(9)8(10)12/h2-5H,1H3
InChIKeyJELXGZBJMLMIJE-UHFFFAOYSA-N
MW274.06 g/mol
LogP1.54
Rot. Bonds

About 1-iodo-3-methylbenzimidazol-2-one

1-iodo-3-methylbenzimidazol-2-one (PubChem CID 87134474) has the molecular formula C8H7IN2O and a molecular weight of 274.06 g/mol. Its IUPAC name is 1-iodo-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-iodo-3-methylbenzimidazol-2-one
PubChem CID87134474
Molecular FormulaC8H7IN2O
Molecular Weight274.06 g/mol
Exact Mass273.96
IUPAC Name1-iodo-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(I)c2ccccc21
InChIInChI=1S/C8H7IN2O/c1-10-6-4-2-3-5-7(6)11(9)8(10)12/h2-5H,1H3
InChIKeyJELXGZBJMLMIJE-UHFFFAOYSA-N
XLogP1.54
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 51.54
H-Bond Donors ≤ 50
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 1-iodo-3-methylbenzimidazol-2-one?
The IUPAC name of 1-iodo-3-methylbenzimidazol-2-one (CID 87134474) is 1-iodo-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-iodo-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-iodo-3-methylbenzimidazol-2-one is Cn1c(=O)n(I)c2ccccc21.
What is the InChIKey of 1-iodo-3-methylbenzimidazol-2-one?
The InChIKey is JELXGZBJMLMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O/c1-10-6-4-2-3-5-7(6)11(9)8(10)12/h2-5H,1H3.
What are the key properties of 1-iodo-3-methylbenzimidazol-2-one?
1-iodo-3-methylbenzimidazol-2-one has a molecular weight of 274.06 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylbenzimidazol-2-one is sourced from PubChem (CID 87134474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).