ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate

C13H14BrN3O3 — CID 82858936

IUPACethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2cc(Br)cc(OC)c2)c1N
InChIInChI=1S/C13H14BrN3O3/c1-3-20-13(18)11-12(15)17(7-16-11)9-4-8(14)5-10(6-9)19-2/h4-7H,3,15H2,1-2H3
InChIKeyJPCODSQRMLLOIB-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.40
Rot. Bonds4

About ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate

ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate (PubChem CID 82858936) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate
PubChem CID82858936
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Nameethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2cc(Br)cc(OC)c2)c1N
InChIInChI=1S/C13H14BrN3O3/c1-3-20-13(18)11-12(15)17(7-16-11)9-4-8(14)5-10(6-9)19-2/h4-7H,3,15H2,1-2H3
InChIKeyJPCODSQRMLLOIB-UHFFFAOYSA-N
XLogP2.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-(5-methyl-3-pyridinyl)imidazole-4-carboxylate
CID 107586542
ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
CID 107577886
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
methyl 5-amino-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545395
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 5-amino-1-(thiadiazol-5-yl)imidazole-4-carboxylate
CID 107649030
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
1-(3-bromo-5-methoxyphenyl)-4-methylimidazol-2-amine
CID 106579362
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
ethyl 5-amino-1-(5-ethyl-1,3,4-thiadiazol-2-yl)imidazole-4-carboxylate
CID 107645910
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate (CID 82858936) is ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate is CCOC(=O)c1ncn(-c2cc(Br)cc(OC)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate?
The InChIKey is JPCODSQRMLLOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-3-20-13(18)11-12(15)17(7-16-11)9-4-8(14)5-10(6-9)19-2/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate?
ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate has a molecular weight of 340.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-bromo-5-methoxyphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 82858936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).