methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate

C8H11BrN2O2 — CID 90303351

IUPACmethyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C)C)c(Br)n1
InChIInChI=1S/C8H11BrN2O2/c1-5(2)11-4-6(7(12)13-3)10-8(11)9/h4-5H,1-3H3
InChIKeyBSPUWIHKHFABQA-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.01
Rot. Bonds2

About methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate

methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 90303351) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
PubChem CID90303351
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C)C)c(Br)n1
InChIInChI=1S/C8H11BrN2O2/c1-5(2)11-4-6(7(12)13-3)10-8(11)9/h4-5H,1-3H3
InChIKeyBSPUWIHKHFABQA-UHFFFAOYSA-N
XLogP2.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate (CID 90303351) is methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate is COC(=O)c1cn(C(C)C)c(Br)n1.
What is the InChIKey of methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is BSPUWIHKHFABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5(2)11-4-6(7(12)13-3)10-8(11)9/h4-5H,1-3H3.
What are the key properties of methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate?
methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 90303351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).