1,2-Dimethyl-3-methyliodanuidylbenzene

C₉H₁₂I- — CID 147524780

About 1,2-Dimethyl-3-methyliodanuidylbenzene

1,2-Dimethyl-3-methyliodanuidylbenzene (PubChem CID 147524780) has the molecular formula C₉H₁₂I- and a molecular weight of 247.10 g/mol. Its IUPAC name is 1,2-dimethyl-3-methyliodanuidylbenzene.

Molecular Properties

• Compound Name: 1,2-Dimethyl-3-methyliodanuidylbenzene
• PubChem CID: 147524780
• Molecular Formula: C₉H₁₂I-
• Molecular Weight: 247.10 g/mol
• Exact Mass: 247.00
• IUPAC Name: 1,2-dimethyl-3-methyliodanuidylbenzene
• SMILES: C[I-]c1cccc(C)c1C
• InChI: InChI=1S/C9H12I/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3/q-1
• InChIKey: CNLPDDROPWVJSD-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.10
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-Dimethyl-3-methyliodanuidylbenzene?

The IUPAC name of 1,2-Dimethyl-3-methyliodanuidylbenzene (CID 147524780) is 1,2-dimethyl-3-methyliodanuidylbenzene.

What is the SMILES notation for 1,2-Dimethyl-3-methyliodanuidylbenzene?

The canonical SMILES for 1,2-Dimethyl-3-methyliodanuidylbenzene is C[I-]c1cccc(C)c1C.

What is the InChIKey of 1,2-Dimethyl-3-methyliodanuidylbenzene?

The InChIKey is CNLPDDROPWVJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12I/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3/q-1.

What are the key properties of 1,2-Dimethyl-3-methyliodanuidylbenzene?

1,2-Dimethyl-3-methyliodanuidylbenzene has a molecular weight of 247.10 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-Dimethyl-3-methyliodanuidylbenzene is sourced from PubChem (CID 147524780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147524780 — identifiers, structure, computed properties (public domain)

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