3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile

C12H10Br3NO2 — CID 13097775

IUPAC3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile
SMILESCOc1ccc(C2(C#N)OCCC2(Br)Br)cc1Br
InChIInChI=1S/C12H10Br3NO2/c1-17-10-3-2-8(6-9(10)13)11(7-16)12(14,15)4-5-18-11/h2-3,6H,4-5H2,1H3
InChIKeyUYLWHFMMFYBIRA-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.08
Rot. Bonds2

About 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile

3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile (PubChem CID 13097775) has the molecular formula C12H10Br3NO2 and a molecular weight of 439.93 g/mol. Its IUPAC name is 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile
PubChem CID13097775
Molecular FormulaC12H10Br3NO2
Molecular Weight439.93 g/mol
Exact Mass436.83
IUPAC Name3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile
SMILESCOc1ccc(C2(C#N)OCCC2(Br)Br)cc1Br
InChIInChI=1S/C12H10Br3NO2/c1-17-10-3-2-8(6-9(10)13)11(7-16)12(14,15)4-5-18-11/h2-3,6H,4-5H2,1H3
InChIKeyUYLWHFMMFYBIRA-UHFFFAOYSA-N
XLogP4.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile?
The IUPAC name of 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile (CID 13097775) is 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile.
What is the SMILES notation for 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile?
The canonical SMILES for 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile is COc1ccc(C2(C#N)OCCC2(Br)Br)cc1Br.
What is the InChIKey of 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile?
The InChIKey is UYLWHFMMFYBIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3NO2/c1-17-10-3-2-8(6-9(10)13)11(7-16)12(14,15)4-5-18-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile?
3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile has a molecular weight of 439.93 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-(3-bromo-4-methoxyphenyl)oxolane-2-carbonitrile is sourced from PubChem (CID 13097775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).