1-bromo-2,2-dimethylpropane-1,1-diol

C5H11BrO2 — CID 140970005

IUPAC1-bromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)(O)Br
InChIInChI=1S/C5H11BrO2/c1-4(2,3)5(6,7)8/h7-8H,1-3H3
InChIKeyXZNJKFCXZCOAHJ-UHFFFAOYSA-N
MW183.04 g/mol
LogP1.07
Rot. Bonds

About 1-bromo-2,2-dimethylpropane-1,1-diol

1-bromo-2,2-dimethylpropane-1,1-diol (PubChem CID 140970005) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is 1-bromo-2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Name1-bromo-2,2-dimethylpropane-1,1-diol
PubChem CID140970005
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name1-bromo-2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)(O)Br
InChIInChI=1S/C5H11BrO2/c1-4(2,3)5(6,7)8/h7-8H,1-3H3
InChIKeyXZNJKFCXZCOAHJ-UHFFFAOYSA-N
XLogP1.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-dimethylpropane-1,1-diol?
The IUPAC name of 1-bromo-2,2-dimethylpropane-1,1-diol (CID 140970005) is 1-bromo-2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for 1-bromo-2,2-dimethylpropane-1,1-diol?
The canonical SMILES for 1-bromo-2,2-dimethylpropane-1,1-diol is CC(C)(C)C(O)(O)Br.
What is the InChIKey of 1-bromo-2,2-dimethylpropane-1,1-diol?
The InChIKey is XZNJKFCXZCOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2/c1-4(2,3)5(6,7)8/h7-8H,1-3H3.
What are the key properties of 1-bromo-2,2-dimethylpropane-1,1-diol?
1-bromo-2,2-dimethylpropane-1,1-diol has a molecular weight of 183.04 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 140970005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).