9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate

C21H25Br2NO6 — CID 146906449

IUPAC9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate
SMILESO=C(CCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)OC1C2CCC#CCCC21
InChIInChI=1S/C21H25Br2NO6/c22-17-18(23)21(27)24(20(17)26)9-11-29-13-12-28-10-5-8-16(25)30-19-14-6-3-1-2-4-7-15(14)19/h14-15,19H,3-13H2
InChIKeyAALSIMZSUDFUCL-UHFFFAOYSA-N
MW547.24 g/mol
LogP2.91
Rot. Bonds11

About 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate

9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate (PubChem CID 146906449) has the molecular formula C21H25Br2NO6 and a molecular weight of 547.24 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate
PubChem CID146906449
Molecular FormulaC21H25Br2NO6
Molecular Weight547.24 g/mol
Exact Mass545.00
IUPAC Name9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate
SMILESO=C(CCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)OC1C2CCC#CCCC21
InChIInChI=1S/C21H25Br2NO6/c22-17-18(23)21(27)24(20(17)26)9-11-29-13-12-28-10-5-8-16(25)30-19-14-6-3-1-2-4-7-15(14)19/h14-15,19H,3-13H2
InChIKeyAALSIMZSUDFUCL-UHFFFAOYSA-N
XLogP2.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate (CID 146906449) is 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate is O=C(CCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)OC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate?
The InChIKey is AALSIMZSUDFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2NO6/c22-17-18(23)21(27)24(20(17)26)9-11-29-13-12-28-10-5-8-16(25)30-19-14-6-3-1-2-4-7-15(14)19/h14-15,19H,3-13H2.
What are the key properties of 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate?
9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate has a molecular weight of 547.24 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynyl 4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 146906449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).