methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate

C17H18BrN3O2 — CID 168545901

IUPACmethyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCCc1cc(Br)cc(CC)c1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C17H18BrN3O2/c1-4-10-6-13(18)7-11(5-2)15(10)21-9-12(8-19)14(20)16(21)17(22)23-3/h6-7,9H,4-5,20H2,1-3H3
InChIKeyZNJBGRPDPYOVJF-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.61
Rot. Bonds4

About methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168545901) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168545901
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Namemethyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCCc1cc(Br)cc(CC)c1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C17H18BrN3O2/c1-4-10-6-13(18)7-11(5-2)15(10)21-9-12(8-19)14(20)16(21)17(22)23-3/h6-7,9H,4-5,20H2,1-3H3
InChIKeyZNJBGRPDPYOVJF-UHFFFAOYSA-N
XLogP3.61
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550122
methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate
CID 168545894
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate (CID 168545901) is methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate is CCc1cc(Br)cc(CC)c1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is ZNJBGRPDPYOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-4-10-6-13(18)7-11(5-2)15(10)21-9-12(8-19)14(20)16(21)17(22)23-3/h6-7,9H,4-5,20H2,1-3H3.
What are the key properties of methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168545901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).