1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol

C10H9BrO — CID 81447284

IUPAC1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H9BrO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h1,4-6,10,12H,2H3
InChIKeyYKYILTYLRJXPHD-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.42
Rot. Bonds1

About 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol

1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol (PubChem CID 81447284) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol
PubChem CID81447284
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H9BrO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h1,4-6,10,12H,2H3
InChIKeyYKYILTYLRJXPHD-UHFFFAOYSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.42
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

(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
CID 130563381
(5-bromo-2-fluorophenyl)-(4-bromo-3-methylphenyl)methanol
CID 81447497
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
5-amino-4-(4-bromo-3-methylphenyl)pentan-2-ol
CID 81421956
1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
CID 114977657
1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
CID 105281427
(1R)-1-(4-bromo-3-methylphenyl)-5-methylhexan-1-ol
CID 124567296
1-(4-bromo-3-methylphenyl)-2-phenylethanol
CID 81447483
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
1-(4-bromo-3-methylphenyl)-2-(2-chlorophenyl)ethanol
CID 81447481
1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 54000800

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol (CID 81447284) is 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol is C#CC(O)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol?
The InChIKey is YKYILTYLRJXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h1,4-6,10,12H,2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol?
1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol has a molecular weight of 225.09 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 81447284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).