1-(3-bromophenyl)-3-methylpent-1-yn-3-ol

C12H13BrO — CID 70587271

IUPAC1-(3-bromophenyl)-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrO/c1-3-12(2,14)8-7-10-5-4-6-11(13)9-10/h4-6,9,14H,3H2,1-2H3
InChIKeyWDUCZBUEGYXUJV-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.96
Rot. Bonds1

About 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol

1-(3-bromophenyl)-3-methylpent-1-yn-3-ol (PubChem CID 70587271) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-methylpent-1-yn-3-ol
PubChem CID70587271
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(3-bromophenyl)-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrO/c1-3-12(2,14)8-7-10-5-4-6-11(13)9-10/h4-6,9,14H,3H2,1-2H3
InChIKeyWDUCZBUEGYXUJV-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol (CID 70587271) is 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol?
The InChIKey is WDUCZBUEGYXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-3-12(2,14)8-7-10-5-4-6-11(13)9-10/h4-6,9,14H,3H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol?
1-(3-bromophenyl)-3-methylpent-1-yn-3-ol has a molecular weight of 253.14 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 70587271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).