2-(3-chlorophenyl)but-3-yn-2-ol

C10H9ClO — CID 64915364

IUPAC2-(3-chlorophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO/c1-3-10(2,12)8-5-4-6-9(11)7-8/h1,4-7,12H,2H3
InChIKeyTWPKSUXEWKJMOQ-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.18
Rot. Bonds1

About 2-(3-chlorophenyl)but-3-yn-2-ol

2-(3-chlorophenyl)but-3-yn-2-ol (PubChem CID 64915364) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(3-chlorophenyl)but-3-yn-2-ol
PubChem CID64915364
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name2-(3-chlorophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO/c1-3-10(2,12)8-5-4-6-9(11)7-8/h1,4-7,12H,2H3
InChIKeyTWPKSUXEWKJMOQ-UHFFFAOYSA-N
XLogP2.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.18
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 2-(3-chlorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-(3-chlorophenyl)but-3-yn-2-ol (CID 64915364) is 2-(3-chlorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-(3-chlorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-(3-chlorophenyl)but-3-yn-2-ol is C#CC(C)(O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)but-3-yn-2-ol?
The InChIKey is TWPKSUXEWKJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-3-10(2,12)8-5-4-6-9(11)7-8/h1,4-7,12H,2H3.
What are the key properties of 2-(3-chlorophenyl)but-3-yn-2-ol?
2-(3-chlorophenyl)but-3-yn-2-ol has a molecular weight of 180.63 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 64915364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).