1-(3-bromophenyl)but-3-yn-2-ol

C10H9BrO — CID 115811161

IUPAC1-(3-bromophenyl)but-3-yn-2-ol
SMILESC#CC(O)Cc1cccc(Br)c1
InChIInChI=1S/C10H9BrO/c1-2-10(12)7-8-4-3-5-9(11)6-8/h1,3-6,10,12H,7H2
InChIKeyMKOKTKCPMCIQCB-UHFFFAOYSA-N
MW225.09 g/mol
LogP1.99
Rot. Bonds2

About 1-(3-bromophenyl)but-3-yn-2-ol

1-(3-bromophenyl)but-3-yn-2-ol (PubChem CID 115811161) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is 1-(3-bromophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)but-3-yn-2-ol
PubChem CID115811161
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name1-(3-bromophenyl)but-3-yn-2-ol
SMILESC#CC(O)Cc1cccc(Br)c1
InChIInChI=1S/C10H9BrO/c1-2-10(12)7-8-4-3-5-9(11)6-8/h1,3-6,10,12H,7H2
InChIKeyMKOKTKCPMCIQCB-UHFFFAOYSA-N
XLogP1.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)but-3-yn-2-ol?
The IUPAC name of 1-(3-bromophenyl)but-3-yn-2-ol (CID 115811161) is 1-(3-bromophenyl)but-3-yn-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)but-3-yn-2-ol?
The canonical SMILES for 1-(3-bromophenyl)but-3-yn-2-ol is C#CC(O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)but-3-yn-2-ol?
The InChIKey is MKOKTKCPMCIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-2-10(12)7-8-4-3-5-9(11)6-8/h1,3-6,10,12H,7H2.
What are the key properties of 1-(3-bromophenyl)but-3-yn-2-ol?
1-(3-bromophenyl)but-3-yn-2-ol has a molecular weight of 225.09 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)but-3-yn-2-ol is sourced from PubChem (CID 115811161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).