3-bromoprop-1-yne;1,4-xylene

C11H13Br — CID 175263887

IUPAC3-bromoprop-1-yne;1,4-xylene
SMILESC#CCBr.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C3H3Br/c1-7-3-5-8(2)6-4-7;1-2-3-4/h3-6H,1-2H3;1H,3H2
InChIKeyUULXVPHVBYVTBM-UHFFFAOYSA-N
MW225.13 g/mol
LogP3.32
Rot. Bonds

About 3-bromoprop-1-yne;1,4-xylene

3-bromoprop-1-yne;1,4-xylene (PubChem CID 175263887) has the molecular formula C11H13Br and a molecular weight of 225.13 g/mol. Its IUPAC name is 3-bromoprop-1-yne;1,4-xylene.

Molecular Properties

Compound Name3-bromoprop-1-yne;1,4-xylene
PubChem CID175263887
Molecular FormulaC11H13Br
Molecular Weight225.13 g/mol
Exact Mass224.02
IUPAC Name3-bromoprop-1-yne;1,4-xylene
SMILESC#CCBr.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C3H3Br/c1-7-3-5-8(2)6-4-7;1-2-3-4/h3-6H,1-2H3;1H,3H2
InChIKeyUULXVPHVBYVTBM-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-bromoprop-1-yne;1,4-xylene?
The IUPAC name of 3-bromoprop-1-yne;1,4-xylene (CID 175263887) is 3-bromoprop-1-yne;1,4-xylene.
What is the SMILES notation for 3-bromoprop-1-yne;1,4-xylene?
The canonical SMILES for 3-bromoprop-1-yne;1,4-xylene is C#CCBr.Cc1ccc(C)cc1.
What is the InChIKey of 3-bromoprop-1-yne;1,4-xylene?
The InChIKey is UULXVPHVBYVTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C3H3Br/c1-7-3-5-8(2)6-4-7;1-2-3-4/h3-6H,1-2H3;1H,3H2.
What are the key properties of 3-bromoprop-1-yne;1,4-xylene?
3-bromoprop-1-yne;1,4-xylene has a molecular weight of 225.13 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;1,4-xylene is sourced from PubChem (CID 175263887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).