ethyl 5-bromo-1-butylimidazole-4-carboxylate

C10H15BrN2O2 — CID 15461785

IUPACethyl 5-bromo-1-butylimidazole-4-carboxylate
SMILESCCCCn1cnc(C(=O)OCC)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-3-5-6-13-7-12-8(9(13)11)10(14)15-4-2/h7H,3-6H2,1-2H3
InChIKeyDHSQDGBLJSRBGS-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.62
Rot. Bonds5

About ethyl 5-bromo-1-butylimidazole-4-carboxylate

ethyl 5-bromo-1-butylimidazole-4-carboxylate (PubChem CID 15461785) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is ethyl 5-bromo-1-butylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-butylimidazole-4-carboxylate
PubChem CID15461785
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Nameethyl 5-bromo-1-butylimidazole-4-carboxylate
SMILESCCCCn1cnc(C(=O)OCC)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-3-5-6-13-7-12-8(9(13)11)10(14)15-4-2/h7H,3-6H2,1-2H3
InChIKeyDHSQDGBLJSRBGS-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate
CID 107817907
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-amino-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazole-4-carboxylate
CID 62640430
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 5-amino-1-(2-pyrrolidin-1-ylethyl)imidazole-4-carboxylate
CID 55102206
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 5-amino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 63240207
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-butylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1-butylimidazole-4-carboxylate (CID 15461785) is ethyl 5-bromo-1-butylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-butylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-butylimidazole-4-carboxylate is CCCCn1cnc(C(=O)OCC)c1Br.
What is the InChIKey of ethyl 5-bromo-1-butylimidazole-4-carboxylate?
The InChIKey is DHSQDGBLJSRBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-3-5-6-13-7-12-8(9(13)11)10(14)15-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-bromo-1-butylimidazole-4-carboxylate?
ethyl 5-bromo-1-butylimidazole-4-carboxylate has a molecular weight of 275.15 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-butylimidazole-4-carboxylate is sourced from PubChem (CID 15461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).