5-bromopent-4-yne-1,2-diol

C5H7BrO2 — CID 118161286

IUPAC5-bromopent-4-yne-1,2-diol
SMILESOCC(O)CC#CBr
InChIInChI=1S/C5H7BrO2/c6-3-1-2-5(8)4-7/h5,7-8H,2,4H2
InChIKeySAIDVIMJCSIHSF-UHFFFAOYSA-N
MW179.01 g/mol
LogP0.09
Rot. Bonds2

About 5-bromopent-4-yne-1,2-diol

5-bromopent-4-yne-1,2-diol (PubChem CID 118161286) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 5-bromopent-4-yne-1,2-diol.

Molecular Properties

Compound Name5-bromopent-4-yne-1,2-diol
PubChem CID118161286
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name5-bromopent-4-yne-1,2-diol
SMILESOCC(O)CC#CBr
InChIInChI=1S/C5H7BrO2/c6-3-1-2-5(8)4-7/h5,7-8H,2,4H2
InChIKeySAIDVIMJCSIHSF-UHFFFAOYSA-N
XLogP0.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromopent-4-yne-1,2-diol?
The IUPAC name of 5-bromopent-4-yne-1,2-diol (CID 118161286) is 5-bromopent-4-yne-1,2-diol.
What is the SMILES notation for 5-bromopent-4-yne-1,2-diol?
The canonical SMILES for 5-bromopent-4-yne-1,2-diol is OCC(O)CC#CBr.
What is the InChIKey of 5-bromopent-4-yne-1,2-diol?
The InChIKey is SAIDVIMJCSIHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c6-3-1-2-5(8)4-7/h5,7-8H,2,4H2.
What are the key properties of 5-bromopent-4-yne-1,2-diol?
5-bromopent-4-yne-1,2-diol has a molecular weight of 179.01 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopent-4-yne-1,2-diol is sourced from PubChem (CID 118161286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).