ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate

C12H13BrN2O2 — CID 171509820

IUPACethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate
SMILESCCOC(=O)c1ncn2c1/C=C\CC/C(Br)=C\2
InChIInChI=1S/C12H13BrN2O2/c1-2-17-12(16)11-10-6-4-3-5-9(13)7-15(10)8-14-11/h4,6-8H,2-3,5H2,1H3/b6-4-,9-7+
InChIKeyCWJMLYWAQVAYKB-UNQQQNFISA-N
MW297.15 g/mol
LogP3.06
Rot. Bonds2

About ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate

ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate (PubChem CID 171509820) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate.

Molecular Properties

Compound Nameethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate
PubChem CID171509820
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Nameethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate
SMILESCCOC(=O)c1ncn2c1/C=C\CC/C(Br)=C\2
InChIInChI=1S/C12H13BrN2O2/c1-2-17-12(16)11-10-6-4-3-5-9(13)7-15(10)8-14-11/h4,6-8H,2-3,5H2,1H3/b6-4-,9-7+
InChIKeyCWJMLYWAQVAYKB-UNQQQNFISA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
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CID 91884522
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
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ethyl 5-amino-1-(4-methylpiperazin-1-yl)imidazole-4-carboxylate
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ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
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ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 3-bromo-6-fluoropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 118679621
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305
ethyl 5-amino-1-[1-(dimethylamino)propan-2-yl]imidazole-4-carboxylate
CID 82950243
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438

Frequently Asked Questions

What is the IUPAC name of ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate?
The IUPAC name of ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate (CID 171509820) is ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate.
What is the SMILES notation for ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate?
The canonical SMILES for ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate is CCOC(=O)c1ncn2c1/C=C\CC/C(Br)=C\2.
What is the InChIKey of ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate?
The InChIKey is CWJMLYWAQVAYKB-UNQQQNFISA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-17-12(16)11-10-6-4-3-5-9(13)7-15(10)8-14-11/h4,6-8H,2-3,5H2,1H3/b6-4-,9-7+.
What are the key properties of ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate?
ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate is sourced from PubChem (CID 171509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).