methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate

C9H13BrN2O2 — CID 170432111

IUPACmethyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)C)n(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)8-11-6(9(13)14-4)7(10)12(8)3/h5H,1-4H3
InChIKeyBRFPYOJNGCODPO-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.09
Rot. Bonds2

About methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate

methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate (PubChem CID 170432111) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate
PubChem CID170432111
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Namemethyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)C)n(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)8-11-6(9(13)14-4)7(10)12(8)3/h5H,1-4H3
InChIKeyBRFPYOJNGCODPO-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate (CID 170432111) is methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate is COC(=O)c1nc(C(C)C)n(C)c1Br.
What is the InChIKey of methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate?
The InChIKey is BRFPYOJNGCODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5(2)8-11-6(9(13)14-4)7(10)12(8)3/h5H,1-4H3.
What are the key properties of methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate?
methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 170432111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).