1-(2-bromo-3-methylphenyl)but-3-yn-1-ol

C11H11BrO — CID 107985878

IUPAC1-(2-bromo-3-methylphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1cccc(C)c1Br
InChIInChI=1S/C11H11BrO/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10,13H,5H2,2H3
InChIKeyMDCVWZQQDPLSKC-UHFFFAOYSA-N
MW239.11 g/mol
LogP2.81
Rot. Bonds2

About 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol

1-(2-bromo-3-methylphenyl)but-3-yn-1-ol (PubChem CID 107985878) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)but-3-yn-1-ol
PubChem CID107985878
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-(2-bromo-3-methylphenyl)but-3-yn-1-ol
SMILESC#CCC(O)c1cccc(C)c1Br
InChIInChI=1S/C11H11BrO/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10,13H,5H2,2H3
InChIKeyMDCVWZQQDPLSKC-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 52.81
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

1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
CID 107984695
1-(2-bromo-3-methylphenyl)-5-methylhexan-1-ol
CID 107985814
2-(2-bromo-3-methylphenyl)propan-1-ol
CID 117329757
1-(2-bromo-3-methylphenyl)-2-(2,3-difluorophenyl)ethanol
CID 107983842
1-(2-bromo-3-methylphenyl)-N-methylprop-2-yn-1-amine
CID 107985101
1-(2-bromo-3-methylphenyl)-2-(5-methyl-2-pyridinyl)ethanol
CID 114024113
(2-bromo-3-methylphenyl)-phenylmethanol
CID 107983305
1-(2-bromo-3-methylphenyl)-2-(1,3-thiazol-5-yl)ethanol
CID 107985817
1-(2-bromo-3-methylphenyl)-2-(2,4-difluorophenyl)ethanol
CID 107983845
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-3-methylphenyl)ethanol
CID 107985833
1-(2-bromo-3-methylphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 107985716
1-(2-bromo-3-fluorophenyl)pent-4-yn-1-ol
CID 115799381

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol?
The IUPAC name of 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol (CID 107985878) is 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol is C#CCC(O)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol?
The InChIKey is MDCVWZQQDPLSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10,13H,5H2,2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol?
1-(2-bromo-3-methylphenyl)but-3-yn-1-ol has a molecular weight of 239.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 107985878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).