diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate

C18H19BrN2O4 — CID 132608255

IUPACdiethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(/C=N/c2ccc(Br)cc2)c1C
InChIInChI=1S/C18H19BrN2O4/c1-4-24-17(22)15-10-16(18(23)25-5-2)21(12(15)3)11-20-14-8-6-13(19)7-9-14/h6-11H,4-5H2,1-3H3/b20-11+
InChIKeyWMTNURXJEZATKY-RGVLZGJSSA-N
MW407.26 g/mol
LogP4.12
Rot. Bonds6

About diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate

diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate (PubChem CID 132608255) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate
PubChem CID132608255
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Namediethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(/C=N/c2ccc(Br)cc2)c1C
InChIInChI=1S/C18H19BrN2O4/c1-4-24-17(22)15-10-16(18(23)25-5-2)21(12(15)3)11-20-14-8-6-13(19)7-9-14/h6-11H,4-5H2,1-3H3/b20-11+
InChIKeyWMTNURXJEZATKY-RGVLZGJSSA-N
XLogP4.12
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate (CID 132608255) is diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(/C=N/c2ccc(Br)cc2)c1C.
What is the InChIKey of diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate?
The InChIKey is WMTNURXJEZATKY-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-4-24-17(22)15-10-16(18(23)25-5-2)21(12(15)3)11-20-14-8-6-13(19)7-9-14/h6-11H,4-5H2,1-3H3/b20-11+.
What are the key properties of diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate?
diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate has a molecular weight of 407.26 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-bromophenyl)iminomethyl]-5-methylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 132608255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).