1-iodo-1-isocyanato-3,3-dimethylbutane

C7H12INO — CID 134609411

IUPAC1-iodo-1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)CC(I)N=C=O
InChIInChI=1S/C7H12INO/c1-7(2,3)4-6(8)9-5-10/h6H,4H2,1-3H3
InChIKeyAMGXGNBVTHGSFJ-UHFFFAOYSA-N
MW253.08 g/mol
LogP2.52
Rot. Bonds2

About 1-iodo-1-isocyanato-3,3-dimethylbutane

1-iodo-1-isocyanato-3,3-dimethylbutane (PubChem CID 134609411) has the molecular formula C7H12INO and a molecular weight of 253.08 g/mol. Its IUPAC name is 1-iodo-1-isocyanato-3,3-dimethylbutane.

Molecular Properties

Compound Name1-iodo-1-isocyanato-3,3-dimethylbutane
PubChem CID134609411
Molecular FormulaC7H12INO
Molecular Weight253.08 g/mol
Exact Mass253.00
IUPAC Name1-iodo-1-isocyanato-3,3-dimethylbutane
SMILESCC(C)(C)CC(I)N=C=O
InChIInChI=1S/C7H12INO/c1-7(2,3)4-6(8)9-5-10/h6H,4H2,1-3H3
InChIKeyAMGXGNBVTHGSFJ-UHFFFAOYSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 52.52
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-iodo-1-isocyanato-3,3-dimethylbutane?
The IUPAC name of 1-iodo-1-isocyanato-3,3-dimethylbutane (CID 134609411) is 1-iodo-1-isocyanato-3,3-dimethylbutane.
What is the SMILES notation for 1-iodo-1-isocyanato-3,3-dimethylbutane?
The canonical SMILES for 1-iodo-1-isocyanato-3,3-dimethylbutane is CC(C)(C)CC(I)N=C=O.
What is the InChIKey of 1-iodo-1-isocyanato-3,3-dimethylbutane?
The InChIKey is AMGXGNBVTHGSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO/c1-7(2,3)4-6(8)9-5-10/h6H,4H2,1-3H3.
What are the key properties of 1-iodo-1-isocyanato-3,3-dimethylbutane?
1-iodo-1-isocyanato-3,3-dimethylbutane has a molecular weight of 253.08 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-isocyanato-3,3-dimethylbutane is sourced from PubChem (CID 134609411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).