1-iodo-4-methylcubane

C9H9I — CID 10037446

IUPAC1-iodo-4-methylcubane
SMILESCC12C3C4C1C1C2C3C41I
InChIInChI=1S/C9H9I/c1-8-2-5-3(8)7-4(8)6(2)9(5,7)10/h2-7H,1H3
InChIKeyONDAYBPCNULAQB-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.93
Rot. Bonds

About 1-iodo-4-methylcubane

1-iodo-4-methylcubane (PubChem CID 10037446) has the molecular formula C9H9I and a molecular weight of 244.08 g/mol. Its IUPAC name is 1-iodo-4-methylcubane.

Molecular Properties

Compound Name1-iodo-4-methylcubane
PubChem CID10037446
Molecular FormulaC9H9I
Molecular Weight244.08 g/mol
Exact Mass243.97
IUPAC Name1-iodo-4-methylcubane
SMILESCC12C3C4C1C1C2C3C41I
InChIInChI=1S/C9H9I/c1-8-2-5-3(8)7-4(8)6(2)9(5,7)10/h2-7H,1H3
InChIKeyONDAYBPCNULAQB-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methylcubane?
The IUPAC name of 1-iodo-4-methylcubane (CID 10037446) is 1-iodo-4-methylcubane.
What is the SMILES notation for 1-iodo-4-methylcubane?
The canonical SMILES for 1-iodo-4-methylcubane is CC12C3C4C1C1C2C3C41I.
What is the InChIKey of 1-iodo-4-methylcubane?
The InChIKey is ONDAYBPCNULAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I/c1-8-2-5-3(8)7-4(8)6(2)9(5,7)10/h2-7H,1H3.
What are the key properties of 1-iodo-4-methylcubane?
1-iodo-4-methylcubane has a molecular weight of 244.08 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methylcubane is sourced from PubChem (CID 10037446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).