(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate

C5H4Br2N2O2 — CID 122456244

IUPAC(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate
SMILESCc1[nH]c(Br)nc1OC(=O)Br
InChIInChI=1S/C5H4Br2N2O2/c1-2-3(11-5(7)10)9-4(6)8-2/h1H3,(H,8,9)
InChIKeyTUSJUVHVDKJILK-UHFFFAOYSA-N
MW283.91 g/mol
LogP2.37
Rot. Bonds1

About (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate

(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate (PubChem CID 122456244) has the molecular formula C5H4Br2N2O2 and a molecular weight of 283.91 g/mol. Its IUPAC name is (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate.

Molecular Properties

Compound Name(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate
PubChem CID122456244
Molecular FormulaC5H4Br2N2O2
Molecular Weight283.91 g/mol
Exact Mass281.86
IUPAC Name(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate
SMILESCc1[nH]c(Br)nc1OC(=O)Br
InChIInChI=1S/C5H4Br2N2O2/c1-2-3(11-5(7)10)9-4(6)8-2/h1H3,(H,8,9)
InChIKeyTUSJUVHVDKJILK-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.91
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2,5-dimethyl-1H-imidazole
CID 13085889
(2-bromo-5-methyl-1H-imidazol-4-yl) carbamate
CID 20256498
(2-chloro-5-methyl-1H-imidazol-4-yl) ethyl carbonate
CID 21652109
(2-chloro-5-methyl-1H-imidazol-4-yl) methyl carbonate
CID 21652115
(2-ethyl-5-methyl-1H-imidazol-4-yl) hydrogen carbonate
CID 22938625
(2,5-dimethyl-1H-imidazol-4-yl) acetate
CID 57106450
2,4-dimethoxy-5-methyl-1H-imidazole
CID 68982657
(2-ethyl-5-methyl-1H-imidazol-4-yl) cyanate
CID 69462655
(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate
CID 70426134
(2,5-dimethyl-1H-imidazol-4-yl) hydrogen carbonate
CID 70458790
(5-methyl-1H-imidazol-4-yl) hydrogen carbonate
CID 70570863
[2-bromo-5-(2-methoxyethenyl)-1H-imidazol-4-yl] formate
CID 90886361

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate?
The IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate (CID 122456244) is (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate.
What is the SMILES notation for (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate?
The canonical SMILES for (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate is Cc1[nH]c(Br)nc1OC(=O)Br.
What is the InChIKey of (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate?
The InChIKey is TUSJUVHVDKJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2N2O2/c1-2-3(11-5(7)10)9-4(6)8-2/h1H3,(H,8,9).
What are the key properties of (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate?
(2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate has a molecular weight of 283.91 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methyl-1H-imidazol-4-yl) carbonobromidate is sourced from PubChem (CID 122456244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).