1,4-bis(3-bromoprop-2-ynoxy)benzene

C12H8Br2O2 — CID 14207055

IUPAC1,4-bis(3-bromoprop-2-ynoxy)benzene
SMILESBrC#CCOc1ccc(OCC#CBr)cc1
InChIInChI=1S/C12H8Br2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h3-6H,9-10H2
InChIKeyLTFDAZWAYPYJSO-UHFFFAOYSA-N
MW344.00 g/mol
LogP3.16
Rot. Bonds4

About 1,4-bis(3-bromoprop-2-ynoxy)benzene

1,4-bis(3-bromoprop-2-ynoxy)benzene (PubChem CID 14207055) has the molecular formula C12H8Br2O2 and a molecular weight of 344.00 g/mol. Its IUPAC name is 1,4-bis(3-bromoprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1,4-bis(3-bromoprop-2-ynoxy)benzene
PubChem CID14207055
Molecular FormulaC12H8Br2O2
Molecular Weight344.00 g/mol
Exact Mass341.89
IUPAC Name1,4-bis(3-bromoprop-2-ynoxy)benzene
SMILESBrC#CCOc1ccc(OCC#CBr)cc1
InChIInChI=1S/C12H8Br2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h3-6H,9-10H2
InChIKeyLTFDAZWAYPYJSO-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.00
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-bromoprop-2-ynoxy)benzene?
The IUPAC name of 1,4-bis(3-bromoprop-2-ynoxy)benzene (CID 14207055) is 1,4-bis(3-bromoprop-2-ynoxy)benzene.
What is the SMILES notation for 1,4-bis(3-bromoprop-2-ynoxy)benzene?
The canonical SMILES for 1,4-bis(3-bromoprop-2-ynoxy)benzene is BrC#CCOc1ccc(OCC#CBr)cc1.
What is the InChIKey of 1,4-bis(3-bromoprop-2-ynoxy)benzene?
The InChIKey is LTFDAZWAYPYJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O2/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h3-6H,9-10H2.
What are the key properties of 1,4-bis(3-bromoprop-2-ynoxy)benzene?
1,4-bis(3-bromoprop-2-ynoxy)benzene has a molecular weight of 344.00 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-bromoprop-2-ynoxy)benzene is sourced from PubChem (CID 14207055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).