4-bromo-1-but-3-ynoxy-2-chlorobenzene

C10H8BrClO — CID 63656440

IUPAC4-bromo-1-but-3-ynoxy-2-chlorobenzene
SMILESC#CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h1,4-5,7H,3,6H2
InChIKeyRWIORRMVCOYMHJ-UHFFFAOYSA-N
MW259.53 g/mol
LogP3.50
Rot. Bonds3

About 4-bromo-1-but-3-ynoxy-2-chlorobenzene

4-bromo-1-but-3-ynoxy-2-chlorobenzene (PubChem CID 63656440) has the molecular formula C10H8BrClO and a molecular weight of 259.53 g/mol. Its IUPAC name is 4-bromo-1-but-3-ynoxy-2-chlorobenzene.

Molecular Properties

Compound Name4-bromo-1-but-3-ynoxy-2-chlorobenzene
PubChem CID63656440
Molecular FormulaC10H8BrClO
Molecular Weight259.53 g/mol
Exact Mass257.94
IUPAC Name4-bromo-1-but-3-ynoxy-2-chlorobenzene
SMILESC#CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h1,4-5,7H,3,6H2
InChIKeyRWIORRMVCOYMHJ-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-but-3-ynoxy-2-chlorobenzene?
The IUPAC name of 4-bromo-1-but-3-ynoxy-2-chlorobenzene (CID 63656440) is 4-bromo-1-but-3-ynoxy-2-chlorobenzene.
What is the SMILES notation for 4-bromo-1-but-3-ynoxy-2-chlorobenzene?
The canonical SMILES for 4-bromo-1-but-3-ynoxy-2-chlorobenzene is C#CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-1-but-3-ynoxy-2-chlorobenzene?
The InChIKey is RWIORRMVCOYMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h1,4-5,7H,3,6H2.
What are the key properties of 4-bromo-1-but-3-ynoxy-2-chlorobenzene?
4-bromo-1-but-3-ynoxy-2-chlorobenzene has a molecular weight of 259.53 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-but-3-ynoxy-2-chlorobenzene is sourced from PubChem (CID 63656440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).