1-bromobut-2-yne-1,1-diol

C4H5BrO2 — CID 143710629

IUPAC1-bromobut-2-yne-1,1-diol
SMILESCC#CC(O)(O)Br
InChIInChI=1S/C4H5BrO2/c1-2-3-4(5,6)7/h6-7H,1H3
InChIKeyLJZINQOYZYHJCJ-UHFFFAOYSA-N
MW164.99 g/mol
LogP0.04
Rot. Bonds

About 1-bromobut-2-yne-1,1-diol

1-bromobut-2-yne-1,1-diol (PubChem CID 143710629) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 1-bromobut-2-yne-1,1-diol.

Molecular Properties

Compound Name1-bromobut-2-yne-1,1-diol
PubChem CID143710629
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name1-bromobut-2-yne-1,1-diol
SMILESCC#CC(O)(O)Br
InChIInChI=1S/C4H5BrO2/c1-2-3-4(5,6)7/h6-7H,1H3
InChIKeyLJZINQOYZYHJCJ-UHFFFAOYSA-N
XLogP0.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 50.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylhex-4-yn-3-ol
CID 2753152
1,1-diphenylbut-2-yn-1-ol
CID 569279
4-propylhept-2-yn-4-ol
CID 54327279
3-aminohex-4-yn-3-ol
CID 172783999
(4R)-4-methylhept-2-yn-4-ol
CID 7022339
4-hydroperoxy-4-methylpent-2-yne
CID 134830649
3-ethylhex-1-en-4-yn-3-ol
CID 154292817
1-propoxybut-2-yne-1,1-diol
CID 141179071
2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
3,3-dimethylhex-4-yn-2-one
CID 20642845
1,2,2-tribromopropane-1,1-diol
CID 118275935
1-amino-1-bromoethanol
CID 158110209

Frequently Asked Questions

What is the IUPAC name of 1-bromobut-2-yne-1,1-diol?
The IUPAC name of 1-bromobut-2-yne-1,1-diol (CID 143710629) is 1-bromobut-2-yne-1,1-diol.
What is the SMILES notation for 1-bromobut-2-yne-1,1-diol?
The canonical SMILES for 1-bromobut-2-yne-1,1-diol is CC#CC(O)(O)Br.
What is the InChIKey of 1-bromobut-2-yne-1,1-diol?
The InChIKey is LJZINQOYZYHJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c1-2-3-4(5,6)7/h6-7H,1H3.
What are the key properties of 1-bromobut-2-yne-1,1-diol?
1-bromobut-2-yne-1,1-diol has a molecular weight of 164.99 g/mol, XLogP of 0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobut-2-yne-1,1-diol is sourced from PubChem (CID 143710629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).