1,2-diiodo-1-methoxycycloheptane

C8H14I2O — CID 134857413

IUPAC1,2-diiodo-1-methoxycycloheptane
SMILESCOC1(I)CCCCCC1I
InChIInChI=1S/C8H14I2O/c1-11-8(10)6-4-2-3-5-7(8)9/h7H,2-6H2,1H3
InChIKeyJPIXUFJSVNSTHX-UHFFFAOYSA-N
MW380.01 g/mol
LogP3.53
Rot. Bonds1

About 1,2-diiodo-1-methoxycycloheptane

1,2-diiodo-1-methoxycycloheptane (PubChem CID 134857413) has the molecular formula C8H14I2O and a molecular weight of 380.01 g/mol. Its IUPAC name is 1,2-diiodo-1-methoxycycloheptane.

Molecular Properties

Compound Name1,2-diiodo-1-methoxycycloheptane
PubChem CID134857413
Molecular FormulaC8H14I2O
Molecular Weight380.01 g/mol
Exact Mass379.91
IUPAC Name1,2-diiodo-1-methoxycycloheptane
SMILESCOC1(I)CCCCCC1I
InChIInChI=1S/C8H14I2O/c1-11-8(10)6-4-2-3-5-7(8)9/h7H,2-6H2,1H3
InChIKeyJPIXUFJSVNSTHX-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.01
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroperoxy-2-iodo-1-methoxycyclohexane
CID 102160860
5-iodospiro[5.5]undecane
CID 164989917
2-iodocyclohexane-1,1-diamine
CID 67664007
1-fluoro-2-iodo-1-methylcyclohexane
CID 14950746
(1-methoxycyclohexyl)cyclononane
CID 70179360
1-methoxy-7,7-dimethylbicyclo[4.1.0]heptane
CID 13468570
1-methoxy-1-(1-methoxycyclohexyl)cyclohexane
CID 90308314
1-chloro-6-iodo-1-methylcycloundecane
CID 170100175
1-cyclopropyl-1-methoxycyclopentane
CID 59169338
1-methoxy-1-methylcyclodecane
CID 23154687
1-methoxy-1-methylcyclononane
CID 123479365
1,1,3-trimethoxycycloheptane
CID 86078996

Frequently Asked Questions

What is the IUPAC name of 1,2-diiodo-1-methoxycycloheptane?
The IUPAC name of 1,2-diiodo-1-methoxycycloheptane (CID 134857413) is 1,2-diiodo-1-methoxycycloheptane.
What is the SMILES notation for 1,2-diiodo-1-methoxycycloheptane?
The canonical SMILES for 1,2-diiodo-1-methoxycycloheptane is COC1(I)CCCCCC1I.
What is the InChIKey of 1,2-diiodo-1-methoxycycloheptane?
The InChIKey is JPIXUFJSVNSTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14I2O/c1-11-8(10)6-4-2-3-5-7(8)9/h7H,2-6H2,1H3.
What are the key properties of 1,2-diiodo-1-methoxycycloheptane?
1,2-diiodo-1-methoxycycloheptane has a molecular weight of 380.01 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diiodo-1-methoxycycloheptane is sourced from PubChem (CID 134857413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).