[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol

C11H10BrClO — CID 170465951

IUPAC[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
SMILESOCc1cc(Cl)ccc1C#CCCBr
InChIInChI=1S/C11H10BrClO/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7,14H,2,6,8H2
InChIKeyRCJKPFNXZNHEDZ-UHFFFAOYSA-N
MW273.56 g/mol
LogP2.97
Rot. Bonds2

About [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol

[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol (PubChem CID 170465951) has the molecular formula C11H10BrClO and a molecular weight of 273.56 g/mol. Its IUPAC name is [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol.

Molecular Properties

Compound Name[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
PubChem CID170465951
Molecular FormulaC11H10BrClO
Molecular Weight273.56 g/mol
Exact Mass271.96
IUPAC Name[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
SMILESOCc1cc(Cl)ccc1C#CCCBr
InChIInChI=1S/C11H10BrClO/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7,14H,2,6,8H2
InChIKeyRCJKPFNXZNHEDZ-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
[4-(4-bromobut-1-ynyl)-3-methylphenyl]methanol
CID 170466013
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
CID 170466010
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol?
The IUPAC name of [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol (CID 170465951) is [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol.
What is the SMILES notation for [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol?
The canonical SMILES for [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol is OCc1cc(Cl)ccc1C#CCCBr.
What is the InChIKey of [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol?
The InChIKey is RCJKPFNXZNHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO/c12-6-2-1-3-9-4-5-11(13)7-10(9)8-14/h4-5,7,14H,2,6,8H2.
What are the key properties of [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol?
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol has a molecular weight of 273.56 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol is sourced from PubChem (CID 170465951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).