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

C5H5BrN2O3 — CID 70426134

IUPAC(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate
SMILESCc1[nH]c(Br)nc1OC(=O)O
InChIInChI=1S/C5H5BrN2O3/c1-2-3(11-5(9)10)8-4(6)7-2/h1H3,(H,7,8)(H,9,10)
InChIKeyUPOHDYXWXGJYAE-UHFFFAOYSA-N
MW221.01 g/mol
LogP1.54
Rot. Bonds1

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

(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate (PubChem CID 70426134) has the molecular formula C5H5BrN2O3 and a molecular weight of 221.01 g/mol. Its IUPAC name is (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate
PubChem CID70426134
Molecular FormulaC5H5BrN2O3
Molecular Weight221.01 g/mol
Exact Mass219.95
IUPAC Name(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate
SMILESCc1[nH]c(Br)nc1OC(=O)O
InChIInChI=1S/C5H5BrN2O3/c1-2-3(11-5(9)10)8-4(6)7-2/h1H3,(H,7,8)(H,9,10)
InChIKeyUPOHDYXWXGJYAE-UHFFFAOYSA-N
XLogP1.54
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate (CID 70426134) is (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate.
What is the SMILES notation for (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The canonical SMILES for (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate is Cc1[nH]c(Br)nc1OC(=O)O.
What is the InChIKey of (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The InChIKey is UPOHDYXWXGJYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O3/c1-2-3(11-5(9)10)8-4(6)7-2/h1H3,(H,7,8)(H,9,10).
What are the key properties of (2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
(2-bromo-5-methyl-1H-imidazol-4-yl) hydrogen carbonate has a molecular weight of 221.01 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 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) hydrogen carbonate is sourced from PubChem (CID 70426134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).