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

C11H18INO2 — CID 173421321

IUPAC1-iodo-9-methyl-9-nitrodeca-1,6-diene
SMILESCC(C)(CC=CCCCC=CI)[N+](=O)[O-]
InChIInChI=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
InChIKeyFSZCTQYORIGBPS-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.11
Rot. Bonds7

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 Name1-iodo-9-methyl-9-nitrodeca-1,6-diene
PubChem CID173421321
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Name1-iodo-9-methyl-9-nitrodeca-1,6-diene
SMILESCC(C)(CC=CCCCC=CI)[N+](=O)[O-]
InChIInChI=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
InChIKeyFSZCTQYORIGBPS-UHFFFAOYSA-N
XLogP4.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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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).