2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine

C₈H₁₀IN₃ — CID 146622314

About 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine

2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine (PubChem CID 146622314) has the molecular formula C₈H₁₀IN₃ and a molecular weight of 275.09 g/mol. Its IUPAC name is 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine
• PubChem CID: 146622314
• Molecular Formula: C₈H₁₀IN₃
• Molecular Weight: 275.09 g/mol
• Exact Mass: 274.99
• IUPAC Name: 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine
• SMILES: [H]/N=C/c1ccc(N)c(I)c1NC
• InChI: InChI=1S/C8H10IN3/c1-12-8-5(4-10)2-3-6(11)7(8)9/h2-4,10,12H,11H2,1H3/b10-4+
• InChIKey: LEILIBNDQPARKO-ONNFQVAWSA-N
• XLogP: 1.91
• TPSA: 61.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.09
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine?

The IUPAC name of 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine (CID 146622314) is 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine.

What is the SMILES notation for 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine?

The canonical SMILES for 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine is [H]/N=C/c1ccc(N)c(I)c1NC.

What is the InChIKey of 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine?

The InChIKey is LEILIBNDQPARKO-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H10IN3/c1-12-8-5(4-10)2-3-6(11)7(8)9/h2-4,10,12H,11H2,1H3/b10-4+.

What are the key properties of 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine?

2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine has a molecular weight of 275.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 146622314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146622314 — identifiers, structure, computed properties (public domain)

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