1-iodo-6-nitrohexane

C6H12INO2 — CID 86202424

IUPAC1-iodo-6-nitrohexane
SMILESO=[N+]([O-])CCCCCCI
InChIInChI=1S/C6H12INO2/c7-5-3-1-2-4-6-8(9)10/h1-6H2
InChIKeyRWNOXUTZOFSOKV-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.26
Rot. Bonds6

About 1-iodo-6-nitrohexane

1-iodo-6-nitrohexane (PubChem CID 86202424) has the molecular formula C6H12INO2 and a molecular weight of 257.07 g/mol. Its IUPAC name is 1-iodo-6-nitrohexane.

Molecular Properties

Compound Name1-iodo-6-nitrohexane
PubChem CID86202424
Molecular FormulaC6H12INO2
Molecular Weight257.07 g/mol
Exact Mass256.99
IUPAC Name1-iodo-6-nitrohexane
SMILESO=[N+]([O-])CCCCCCI
InChIInChI=1S/C6H12INO2/c7-5-3-1-2-4-6-8(9)10/h1-6H2
InChIKeyRWNOXUTZOFSOKV-UHFFFAOYSA-N
XLogP2.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-6-nitrohexane?
The IUPAC name of 1-iodo-6-nitrohexane (CID 86202424) is 1-iodo-6-nitrohexane.
What is the SMILES notation for 1-iodo-6-nitrohexane?
The canonical SMILES for 1-iodo-6-nitrohexane is O=[N+]([O-])CCCCCCI.
What is the InChIKey of 1-iodo-6-nitrohexane?
The InChIKey is RWNOXUTZOFSOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12INO2/c7-5-3-1-2-4-6-8(9)10/h1-6H2.
What are the key properties of 1-iodo-6-nitrohexane?
1-iodo-6-nitrohexane has a molecular weight of 257.07 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-6-nitrohexane is sourced from PubChem (CID 86202424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).