ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate

C17H25BrN2O2 — CID 143461220

IUPACethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate
SMILESCC.CC.CCOC(=O)c1nc(-c2ccc(Br)cc2)cn1C
InChIInChI=1S/C13H13BrN2O2.2C2H6/c1-3-18-13(17)12-15-11(8-16(12)2)9-4-6-10(14)7-5-9;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3
InChIKeyPAWMTEIHQSRPEA-UHFFFAOYSA-N
MW369.30 g/mol
LogP5.08
Rot. Bonds3

About ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate

ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate (PubChem CID 143461220) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate
PubChem CID143461220
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nameethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate
SMILESCC.CC.CCOC(=O)c1nc(-c2ccc(Br)cc2)cn1C
InChIInChI=1S/C13H13BrN2O2.2C2H6/c1-3-18-13(17)12-15-11(8-16(12)2)9-4-6-10(14)7-5-9;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3
InChIKeyPAWMTEIHQSRPEA-UHFFFAOYSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
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ethyl 2-[2-(4-bromophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 78426398
ethyl 6-(4-bromophenyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
CID 68787287
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
CID 23243976
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
4-(4-bromophenyl)-2-tert-butyl-1-methylimidazole
CID 58970273
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 53254198
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate?
The IUPAC name of ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate (CID 143461220) is ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate is CC.CC.CCOC(=O)c1nc(-c2ccc(Br)cc2)cn1C.
What is the InChIKey of ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate?
The InChIKey is PAWMTEIHQSRPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2.2C2H6/c1-3-18-13(17)12-15-11(8-16(12)2)9-4-6-10(14)7-5-9;2*1-2/h4-8H,3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate?
ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 143461220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).