methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate

C15H10BrN3O4 — CID 168548938

IUPACmethyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Br)ccc2c1C(=O)OC2
InChIInChI=1S/C15H10BrN3O4/c1-22-15(21)13-11(18)8(4-17)5-19(13)12-9(16)3-2-7-6-23-14(20)10(7)12/h2-3,5H,6,18H2,1H3
InChIKeyGIQISLFAUPZEOU-UHFFFAOYSA-N
MW376.17 g/mol
LogP2.15
Rot. Bonds2

About methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168548938) has the molecular formula C15H10BrN3O4 and a molecular weight of 376.17 g/mol. Its IUPAC name is methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate
PubChem CID168548938
Molecular FormulaC15H10BrN3O4
Molecular Weight376.17 g/mol
Exact Mass374.99
IUPAC Namemethyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Br)ccc2c1C(=O)OC2
InChIInChI=1S/C15H10BrN3O4/c1-22-15(21)13-11(18)8(4-17)5-19(13)12-9(16)3-2-7-6-23-14(20)10(7)12/h2-3,5H,6,18H2,1H3
InChIKeyGIQISLFAUPZEOU-UHFFFAOYSA-N
XLogP2.15
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

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
1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 168550155
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate (CID 168548938) is methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Br)ccc2c1C(=O)OC2.
What is the InChIKey of methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is GIQISLFAUPZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O4/c1-22-15(21)13-11(18)8(4-17)5-19(13)12-9(16)3-2-7-6-23-14(20)10(7)12/h2-3,5H,6,18H2,1H3.
What are the key properties of methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 376.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).