methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate

C8H9BrN2O3 — CID 172593289

IUPACmethyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)ncn1C1COC1
InChIInChI=1S/C8H9BrN2O3/c1-13-8(12)6-7(9)10-4-11(6)5-2-14-3-5/h4-5H,2-3H2,1H3
InChIKeyXXJKZRYJVYJBFZ-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.00
Rot. Bonds2

About methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate

methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate (PubChem CID 172593289) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate
PubChem CID172593289
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Namemethyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)ncn1C1COC1
InChIInChI=1S/C8H9BrN2O3/c1-13-8(12)6-7(9)10-4-11(6)5-2-14-3-5/h4-5H,2-3H2,1H3
InChIKeyXXJKZRYJVYJBFZ-UHFFFAOYSA-N
XLogP1.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(oxetan-3-yl)-6-oxopyridazine-3-carboxylate
CID 139512246
methyl 5-amino-1-(3-methylcyclobutyl)imidazole-4-carboxylate
CID 103546117
3-bromo-1-(oxetan-3-yl)pyrazole-4-carboxylic acid
CID 166511095
tetramethyl 1-cyclopropylpyrrole-2,3,4,5-tetracarboxylate
CID 102592904
3-(oxetan-3-yl)imidazole-4-carboxylic acid
CID 84731727
methyl 5-chloro-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]imidazole-4-carboxylate
CID 152604952
methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate
CID 168878199
dimethyl 1-methylimidazole-4,5-dicarboxylate;ethane
CID 143864925
methyl 2-[(1S,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]quinoline-6-carboxylate
CID 170940616
methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
CID 142205442
methyl 2-oxo-1-[(3S)-oxolan-3-yl]pyridine-3-carboxylate
CID 146327520
3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
CID 141420781

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate (CID 172593289) is methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate is COC(=O)c1c(Br)ncn1C1COC1.
What is the InChIKey of methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate?
The InChIKey is XXJKZRYJVYJBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-13-8(12)6-7(9)10-4-11(6)5-2-14-3-5/h4-5H,2-3H2,1H3.
What are the key properties of methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate?
methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate has a molecular weight of 261.07 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(oxetan-3-yl)imidazole-4-carboxylate is sourced from PubChem (CID 172593289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).