1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene

C11H10BrClO — CID 170465946

IUPAC1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
SMILESCOc1cc(Cl)cc(C#CCCBr)c1
InChIInChI=1S/C11H10BrClO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5H2,1H3
InChIKeyKUXKFGYRTIMNOD-UHFFFAOYSA-N
MW273.56 g/mol
LogP3.49
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene

1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene (PubChem CID 170465946) has the molecular formula C11H10BrClO and a molecular weight of 273.56 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
PubChem CID170465946
Molecular FormulaC11H10BrClO
Molecular Weight273.56 g/mol
Exact Mass271.96
IUPAC Name1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
SMILESCOc1cc(Cl)cc(C#CCCBr)c1
InChIInChI=1S/C11H10BrClO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5H2,1H3
InChIKeyKUXKFGYRTIMNOD-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene (CID 170465946) is 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene is COc1cc(Cl)cc(C#CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene?
The InChIKey is KUXKFGYRTIMNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5H2,1H3.
What are the key properties of 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene?
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene has a molecular weight of 273.56 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene is sourced from PubChem (CID 170465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).