1-bromo-2-isocyanato-2-methylpropane

C5H8BrNO — CID 14448838

IUPAC1-bromo-2-isocyanato-2-methylpropane
SMILESCC(C)(CBr)N=C=O
InChIInChI=1S/C5H8BrNO/c1-5(2,3-6)7-4-8/h3H2,1-2H3
InChIKeyOABJEGJSTFRKGQ-UHFFFAOYSA-N
MW178.03 g/mol
LogP1.50
Rot. Bonds2

About 1-bromo-2-isocyanato-2-methylpropane

1-bromo-2-isocyanato-2-methylpropane (PubChem CID 14448838) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 1-bromo-2-isocyanato-2-methylpropane.

Molecular Properties

Compound Name1-bromo-2-isocyanato-2-methylpropane
PubChem CID14448838
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name1-bromo-2-isocyanato-2-methylpropane
SMILESCC(C)(CBr)N=C=O
InChIInChI=1S/C5H8BrNO/c1-5(2,3-6)7-4-8/h3H2,1-2H3
InChIKeyOABJEGJSTFRKGQ-UHFFFAOYSA-N
XLogP1.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 51.50
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': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-bromo-2-isocyanato-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyanato-2-methylpropane?
The IUPAC name of 1-bromo-2-isocyanato-2-methylpropane (CID 14448838) is 1-bromo-2-isocyanato-2-methylpropane.
What is the SMILES notation for 1-bromo-2-isocyanato-2-methylpropane?
The canonical SMILES for 1-bromo-2-isocyanato-2-methylpropane is CC(C)(CBr)N=C=O.
What is the InChIKey of 1-bromo-2-isocyanato-2-methylpropane?
The InChIKey is OABJEGJSTFRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-5(2,3-6)7-4-8/h3H2,1-2H3.
What are the key properties of 1-bromo-2-isocyanato-2-methylpropane?
1-bromo-2-isocyanato-2-methylpropane has a molecular weight of 178.03 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyanato-2-methylpropane is sourced from PubChem (CID 14448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).