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

C10H9BrO — CID 169485829

IUPAC3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)c(Br)c1
InChIInChI=1S/C10H9BrO/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7,12H,6H2,1H3
InChIKeyYPXCTUZVEGCWGE-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.10
Rot. Bonds

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

3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol (PubChem CID 169485829) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
PubChem CID169485829
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)c(Br)c1
InChIInChI=1S/C10H9BrO/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7,12H,6H2,1H3
InChIKeyYPXCTUZVEGCWGE-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.10
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

2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylphenyl]prop-2-yn-1-ol
CID 170966287
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 82766739
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylbutanamide
CID 82766895
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
CID 71319085

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol (CID 169485829) is 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol is Cc1ccc(C#CCO)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol?
The InChIKey is YPXCTUZVEGCWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-8-4-5-9(3-2-6-12)10(11)7-8/h4-5,7,12H,6H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol?
3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol has a molecular weight of 225.08 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).