dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

C16H16BrNO6 — CID 10894594

IUPACdimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H16BrNO6/c1-4-24-13-11(15(20)22-2)12(16(21)23-3)18(14(13)19)10-7-5-9(17)6-8-10/h5-8,12H,4H2,1-3H3
InChIKeyQZIOTSMBJLCALB-UHFFFAOYSA-N
MW398.21 g/mol
LogP1.80
Rot. Bonds5

About dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 10894594) has the molecular formula C16H16BrNO6 and a molecular weight of 398.21 g/mol. Its IUPAC name is dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID10894594
Molecular FormulaC16H16BrNO6
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Namedimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H16BrNO6/c1-4-24-13-11(15(20)22-2)12(16(21)23-3)18(14(13)19)10-7-5-9(17)6-8-10/h5-8,12H,4H2,1-3H3
InChIKeyQZIOTSMBJLCALB-UHFFFAOYSA-N
XLogP1.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-benzyl-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 11759398
dimethyl 1-(1,3-benzothiazol-2-yl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222065
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
CID 102336850
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222059
trimethyl (3S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-3H-pyrazole-3,4,5-tricarboxylate
CID 134925731
(3S)-1-(4-bromophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102179

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 10894594) is dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC1=C(C(=O)OC)C(C(=O)OC)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is QZIOTSMBJLCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6/c1-4-24-13-11(15(20)22-2)12(16(21)23-3)18(14(13)19)10-7-5-9(17)6-8-10/h5-8,12H,4H2,1-3H3.
What are the key properties of dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 398.21 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromophenyl)-4-ethoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 10894594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).