ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate

C19H17ClN4O3 — CID 102565307

IUPACethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2Cl)C2C(=O)NC1(C)NC2=C(C#N)C#N
InChIInChI=1S/C19H17ClN4O3/c1-3-27-18(26)15-13(11-6-4-5-7-12(11)20)14-16(10(8-21)9-22)23-19(15,2)24-17(14)25/h4-7,13-15,23H,3H2,1-2H3,(H,24,25)
InChIKeyFDDGIIBOFNSDDD-UHFFFAOYSA-N
MW384.82 g/mol
LogP1.97
Rot. Bonds3

About ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate

ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate (PubChem CID 102565307) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate
PubChem CID102565307
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Nameethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2Cl)C2C(=O)NC1(C)NC2=C(C#N)C#N
InChIInChI=1S/C19H17ClN4O3/c1-3-27-18(26)15-13(11-6-4-5-7-12(11)20)14-16(10(8-21)9-22)23-19(15,2)24-17(14)25/h4-7,13-15,23H,3H2,1-2H3,(H,24,25)
InChIKeyFDDGIIBOFNSDDD-UHFFFAOYSA-N
XLogP1.97
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate?
The IUPAC name of ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate (CID 102565307) is ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate.
What is the SMILES notation for ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate?
The canonical SMILES for ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate is CCOC(=O)C1C(c2ccccc2Cl)C2C(=O)NC1(C)NC2=C(C#N)C#N.
What is the InChIKey of ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate?
The InChIKey is FDDGIIBOFNSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-27-18(26)15-13(11-6-4-5-7-12(11)20)14-16(10(8-21)9-22)23-19(15,2)24-17(14)25/h4-7,13-15,23H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate?
ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate is sourced from PubChem (CID 102565307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).