(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate

C6H5BrCl2N2O2 — CID 15671554

IUPAC(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate
SMILESCC(=O)OCn1c(Br)nc(Cl)c1Cl
InChIInChI=1S/C6H5BrCl2N2O2/c1-3(12)13-2-11-5(9)4(8)10-6(11)7/h2H2,1H3
InChIKeyXOHQOZPDYPJHPS-UHFFFAOYSA-N
MW287.93 g/mol
LogP2.47
Rot. Bonds2

About (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate

(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate (PubChem CID 15671554) has the molecular formula C6H5BrCl2N2O2 and a molecular weight of 287.93 g/mol. Its IUPAC name is (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate.

Molecular Properties

Compound Name(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate
PubChem CID15671554
Molecular FormulaC6H5BrCl2N2O2
Molecular Weight287.93 g/mol
Exact Mass285.89
IUPAC Name(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate
SMILESCC(=O)OCn1c(Br)nc(Cl)c1Cl
InChIInChI=1S/C6H5BrCl2N2O2/c1-3(12)13-2-11-5(9)4(8)10-6(11)7/h2H2,1H3
InChIKeyXOHQOZPDYPJHPS-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.93
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate?
The IUPAC name of (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate (CID 15671554) is (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate.
What is the SMILES notation for (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate?
The canonical SMILES for (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate is CC(=O)OCn1c(Br)nc(Cl)c1Cl.
What is the InChIKey of (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate?
The InChIKey is XOHQOZPDYPJHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrCl2N2O2/c1-3(12)13-2-11-5(9)4(8)10-6(11)7/h2H2,1H3.
What are the key properties of (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate?
(2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate has a molecular weight of 287.93 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dichloroimidazol-1-yl)methyl acetate is sourced from PubChem (CID 15671554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).