5,7-dibromo-8-but-2-enoxyquinoline

C13H11Br2NO — CID 4859559

IUPAC5,7-dibromo-8-but-2-enoxyquinoline
SMILESCC=CCOc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C13H11Br2NO/c1-2-3-7-17-13-11(15)8-10(14)9-5-4-6-16-12(9)13/h2-6,8H,7H2,1H3
InChIKeyVDGWIAIKSWPNEQ-UHFFFAOYSA-N
MW357.05 g/mol
LogP4.71
Rot. Bonds3

About 5,7-dibromo-8-but-2-enoxyquinoline

5,7-dibromo-8-but-2-enoxyquinoline (PubChem CID 4859559) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 5,7-dibromo-8-but-2-enoxyquinoline.

Molecular Properties

Compound Name5,7-dibromo-8-but-2-enoxyquinoline
PubChem CID4859559
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name5,7-dibromo-8-but-2-enoxyquinoline
SMILESCC=CCOc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C13H11Br2NO/c1-2-3-7-17-13-11(15)8-10(14)9-5-4-6-16-12(9)13/h2-6,8H,7H2,1H3
InChIKeyVDGWIAIKSWPNEQ-UHFFFAOYSA-N
XLogP4.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-8-but-2-enoxyquinoline?
The IUPAC name of 5,7-dibromo-8-but-2-enoxyquinoline (CID 4859559) is 5,7-dibromo-8-but-2-enoxyquinoline.
What is the SMILES notation for 5,7-dibromo-8-but-2-enoxyquinoline?
The canonical SMILES for 5,7-dibromo-8-but-2-enoxyquinoline is CC=CCOc1c(Br)cc(Br)c2cccnc12.
What is the InChIKey of 5,7-dibromo-8-but-2-enoxyquinoline?
The InChIKey is VDGWIAIKSWPNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO/c1-2-3-7-17-13-11(15)8-10(14)9-5-4-6-16-12(9)13/h2-6,8H,7H2,1H3.
What are the key properties of 5,7-dibromo-8-but-2-enoxyquinoline?
5,7-dibromo-8-but-2-enoxyquinoline has a molecular weight of 357.05 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-8-but-2-enoxyquinoline is sourced from PubChem (CID 4859559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).