1-bromo-2-isocyano-2-methylpropane

C5H8BrN — CID 140926683

IUPAC1-bromo-2-isocyano-2-methylpropane
SMILES[C-]#[N+]C(C)(C)CBr
InChIInChI=1S/C5H8BrN/c1-5(2,4-6)7-3/h4H2,1-2H3
InChIKeyLHLHUISRWMNZNT-UHFFFAOYSA-N
MW162.03 g/mol
LogP2.08
Rot. Bonds1

About 1-bromo-2-isocyano-2-methylpropane

1-bromo-2-isocyano-2-methylpropane (PubChem CID 140926683) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is 1-bromo-2-isocyano-2-methylpropane.

Molecular Properties

Compound Name1-bromo-2-isocyano-2-methylpropane
PubChem CID140926683
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC Name1-bromo-2-isocyano-2-methylpropane
SMILES[C-]#[N+]C(C)(C)CBr
InChIInChI=1S/C5H8BrN/c1-5(2,4-6)7-3/h4H2,1-2H3
InChIKeyLHLHUISRWMNZNT-UHFFFAOYSA-N
XLogP2.08
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyano-2-methylpropane?
The IUPAC name of 1-bromo-2-isocyano-2-methylpropane (CID 140926683) is 1-bromo-2-isocyano-2-methylpropane.
What is the SMILES notation for 1-bromo-2-isocyano-2-methylpropane?
The canonical SMILES for 1-bromo-2-isocyano-2-methylpropane is [C-]#[N+]C(C)(C)CBr.
What is the InChIKey of 1-bromo-2-isocyano-2-methylpropane?
The InChIKey is LHLHUISRWMNZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN/c1-5(2,4-6)7-3/h4H2,1-2H3.
What are the key properties of 1-bromo-2-isocyano-2-methylpropane?
1-bromo-2-isocyano-2-methylpropane has a molecular weight of 162.03 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyano-2-methylpropane is sourced from PubChem (CID 140926683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).