ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate

C11H8Br2Cl2N2O2 — CID 162406039

IUPACethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate
SMILESCCOC(=O)C(Br)(Br)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C11H8Br2Cl2N2O2/c1-2-19-10(18)11(12,13)9-16-7-3-5(14)6(15)4-8(7)17-9/h3-4H,2H2,1H3,(H,16,17)
InChIKeyUBWJMYXTKWUKSE-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.38
Rot. Bonds3

About ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate

ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate (PubChem CID 162406039) has the molecular formula C11H8Br2Cl2N2O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate
PubChem CID162406039
Molecular FormulaC11H8Br2Cl2N2O2
Molecular Weight430.91 g/mol
Exact Mass427.83
IUPAC Nameethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate
SMILESCCOC(=O)C(Br)(Br)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C11H8Br2Cl2N2O2/c1-2-19-10(18)11(12,13)9-16-7-3-5(14)6(15)4-8(7)17-9/h3-4H,2H2,1H3,(H,16,17)
InChIKeyUBWJMYXTKWUKSE-UHFFFAOYSA-N
XLogP4.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
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 ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate?
The IUPAC name of ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate (CID 162406039) is ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate.
What is the SMILES notation for ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate?
The canonical SMILES for ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate is CCOC(=O)C(Br)(Br)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate?
The InChIKey is UBWJMYXTKWUKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2Cl2N2O2/c1-2-19-10(18)11(12,13)9-16-7-3-5(14)6(15)4-8(7)17-9/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate?
ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate has a molecular weight of 430.91 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dibromo-2-(5,6-dichloro-1H-benzimidazol-2-yl)acetate is sourced from PubChem (CID 162406039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).