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

C5H5BrN2O2 — CID 174531237

IUPAC(2-bromo-5-methyl-1H-imidazol-4-yl) formate
SMILESCc1[nH]c(Br)nc1OC=O
InChIInChI=1S/C5H5BrN2O2/c1-3-4(10-2-9)8-5(6)7-3/h2H,1H3,(H,7,8)
InChIKeyNWZYYQLJIBSTPZ-UHFFFAOYSA-N
MW205.01 g/mol
LogP1.02
Rot. Bonds2

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

(2-bromo-5-methyl-1H-imidazol-4-yl) formate (PubChem CID 174531237) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is (2-bromo-5-methyl-1H-imidazol-4-yl) formate.

Molecular Properties

Compound Name(2-bromo-5-methyl-1H-imidazol-4-yl) formate
PubChem CID174531237
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name(2-bromo-5-methyl-1H-imidazol-4-yl) formate
SMILESCc1[nH]c(Br)nc1OC=O
InChIInChI=1S/C5H5BrN2O2/c1-3-4(10-2-9)8-5(6)7-3/h2H,1H3,(H,7,8)
InChIKeyNWZYYQLJIBSTPZ-UHFFFAOYSA-N
XLogP1.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) formate?
The IUPAC name of (2-bromo-5-methyl-1H-imidazol-4-yl) formate (CID 174531237) is (2-bromo-5-methyl-1H-imidazol-4-yl) formate.
What is the SMILES notation for (2-bromo-5-methyl-1H-imidazol-4-yl) formate?
The canonical SMILES for (2-bromo-5-methyl-1H-imidazol-4-yl) formate is Cc1[nH]c(Br)nc1OC=O.
What is the InChIKey of (2-bromo-5-methyl-1H-imidazol-4-yl) formate?
The InChIKey is NWZYYQLJIBSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-3-4(10-2-9)8-5(6)7-3/h2H,1H3,(H,7,8).
What are the key properties of (2-bromo-5-methyl-1H-imidazol-4-yl) formate?
(2-bromo-5-methyl-1H-imidazol-4-yl) formate has a molecular weight of 205.01 g/mol, XLogP of 1.02, 2 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) formate is sourced from PubChem (CID 174531237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).