1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane

C12H23I2NO — CID 163799967

IUPAC1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane
SMILESCCC(C)(C)CI1CCCC(N=C=O)I1C
InChIInChI=1S/C12H23I2NO/c1-5-12(2,3)9-14-8-6-7-11(13(14)4)15-10-16/h11H,5-9H2,1-4H3
InChIKeyNECMGXGICALCIQ-UHFFFAOYSA-N
MW451.13 g/mol
LogP4.44
Rot. Bonds4

About 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane

1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane (PubChem CID 163799967) has the molecular formula C12H23I2NO and a molecular weight of 451.13 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane
PubChem CID163799967
Molecular FormulaC12H23I2NO
Molecular Weight451.13 g/mol
Exact Mass450.99
IUPAC Name1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane
SMILESCCC(C)(C)CI1CCCC(N=C=O)I1C
InChIInChI=1S/C12H23I2NO/c1-5-12(2,3)9-14-8-6-7-11(13(14)4)15-10-16/h11H,5-9H2,1-4H3
InChIKeyNECMGXGICALCIQ-UHFFFAOYSA-N
XLogP4.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.13
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane (CID 163799967) is 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane is CCC(C)(C)CI1CCCC(N=C=O)I1C.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane?
The InChIKey is NECMGXGICALCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23I2NO/c1-5-12(2,3)9-14-8-6-7-11(13(14)4)15-10-16/h11H,5-9H2,1-4H3.
What are the key properties of 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane?
1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane has a molecular weight of 451.13 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-3-isocyanato-2-methyl-1λ3,2λ3-diiodinane is sourced from PubChem (CID 163799967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).