2-iodo-1-isocyanato-2-methylpropane

C5H8INO — CID 118103578

IUPAC2-iodo-1-isocyanato-2-methylpropane
SMILESCC(C)(I)CN=C=O
InChIInChI=1S/C5H8INO/c1-5(2,6)3-7-4-8/h3H2,1-2H3
InChIKeyGIWZNQZJWYHHNH-UHFFFAOYSA-N
MW225.03 g/mol
LogP1.54
Rot. Bonds2

About 2-iodo-1-isocyanato-2-methylpropane

2-iodo-1-isocyanato-2-methylpropane (PubChem CID 118103578) has the molecular formula C5H8INO and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-iodo-1-isocyanato-2-methylpropane.

Molecular Properties

Compound Name2-iodo-1-isocyanato-2-methylpropane
PubChem CID118103578
Molecular FormulaC5H8INO
Molecular Weight225.03 g/mol
Exact Mass224.97
IUPAC Name2-iodo-1-isocyanato-2-methylpropane
SMILESCC(C)(I)CN=C=O
InChIInChI=1S/C5H8INO/c1-5(2,6)3-7-4-8/h3H2,1-2H3
InChIKeyGIWZNQZJWYHHNH-UHFFFAOYSA-N
XLogP1.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 51.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-isocyanato-2-methylpropane?
The IUPAC name of 2-iodo-1-isocyanato-2-methylpropane (CID 118103578) is 2-iodo-1-isocyanato-2-methylpropane.
What is the SMILES notation for 2-iodo-1-isocyanato-2-methylpropane?
The canonical SMILES for 2-iodo-1-isocyanato-2-methylpropane is CC(C)(I)CN=C=O.
What is the InChIKey of 2-iodo-1-isocyanato-2-methylpropane?
The InChIKey is GIWZNQZJWYHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO/c1-5(2,6)3-7-4-8/h3H2,1-2H3.
What are the key properties of 2-iodo-1-isocyanato-2-methylpropane?
2-iodo-1-isocyanato-2-methylpropane has a molecular weight of 225.03 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-isocyanato-2-methylpropane is sourced from PubChem (CID 118103578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).