1-iodo-9-methyl-9-nitrodeca-1,6-diene

C₁₁H₁₈INO₂ — CID 173421321

About 1-iodo-9-methyl-9-nitrodeca-1,6-diene

1-iodo-9-methyl-9-nitrodeca-1,6-diene (PubChem CID 173421321) has the molecular formula C₁₁H₁₈INO₂ and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-iodo-9-methyl-9-nitrodeca-1,6-diene.

Molecular Properties

• Compound Name: 1-iodo-9-methyl-9-nitrodeca-1,6-diene
• PubChem CID: 173421321
• Molecular Formula: C₁₁H₁₈INO₂
• Molecular Weight: 323.17 g/mol
• Exact Mass: 323.04
• IUPAC Name: 1-iodo-9-methyl-9-nitrodeca-1,6-diene
• SMILES: CC(C)(CC=CCCCC=CI)[N+](=O)[O-]
• InChI: InChI=1S/C11H18INO2/c1-11(2,13(14)15)9-7-5-3-4-6-8-10-12/h5,7-8,10H,3-4,6,9H2,1-2H3
• InChIKey: FSZCTQYORIGBPS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.17
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-iodo-9-methyl-9-nitrodeca-1,6-diene?

The IUPAC name of 1-iodo-9-methyl-9-nitrodeca-1,6-diene (CID 173421321) is 1-iodo-9-methyl-9-nitrodeca-1,6-diene.

What is the SMILES notation for 1-iodo-9-methyl-9-nitrodeca-1,6-diene?

The canonical SMILES for 1-iodo-9-methyl-9-nitrodeca-1,6-diene is CC(C)(CC=CCCCC=CI)[N+](=O)[O-].

What is the InChIKey of 1-iodo-9-methyl-9-nitrodeca-1,6-diene?

The InChIKey is FSZCTQYORIGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO2/c1-11(2,13(14)15)9-7-5-3-4-6-8-10-12/h5,7-8,10H,3-4,6,9H2,1-2H3.

What are the key properties of 1-iodo-9-methyl-9-nitrodeca-1,6-diene?

1-iodo-9-methyl-9-nitrodeca-1,6-diene has a molecular weight of 323.17 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-iodo-9-methyl-9-nitrodeca-1,6-diene is sourced from PubChem (CID 173421321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173421321 — identifiers, structure, computed properties (public domain)

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