tert-butyl 2-bromo-1-methylimidazole-4-carboxylate

C9H13BrN2O2 — CID 122456259

IUPACtert-butyl 2-bromo-1-methylimidazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)nc1Br
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-5-12(4)8(10)11-6/h5H,1-4H3
InChIKeyGXZUMHALIJKQKY-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 2-bromo-1-methylimidazole-4-carboxylate

tert-butyl 2-bromo-1-methylimidazole-4-carboxylate (PubChem CID 122456259) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is tert-butyl 2-bromo-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-1-methylimidazole-4-carboxylate
PubChem CID122456259
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nametert-butyl 2-bromo-1-methylimidazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)nc1Br
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-5-12(4)8(10)11-6/h5H,1-4H3
InChIKeyGXZUMHALIJKQKY-UHFFFAOYSA-N
XLogP2.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-bromo-1-methylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-1-methylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-bromo-1-methylimidazole-4-carboxylate (CID 122456259) is tert-butyl 2-bromo-1-methylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-1-methylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-1-methylimidazole-4-carboxylate is Cn1cc(C(=O)OC(C)(C)C)nc1Br.
What is the InChIKey of tert-butyl 2-bromo-1-methylimidazole-4-carboxylate?
The InChIKey is GXZUMHALIJKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,3)14-7(13)6-5-12(4)8(10)11-6/h5H,1-4H3.
What are the key properties of tert-butyl 2-bromo-1-methylimidazole-4-carboxylate?
tert-butyl 2-bromo-1-methylimidazole-4-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 122456259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).