ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate

C16H16N4O4 — CID 11244337

IUPACethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate
SMILESCCOC(=O)/C(C)=C(\C#N)c1cc(C(=O)OCC)c(C#N)c(N)n1
InChIInChI=1S/C16H16N4O4/c1-4-23-15(21)9(3)11(7-17)13-6-10(16(22)24-5-2)12(8-18)14(19)20-13/h6H,4-5H2,1-3H3,(H2,19,20)/b11-9+
InChIKeyIZPYLGAGDYWHNR-PKNBQFBNSA-N
MW328.33 g/mol
LogP1.57
Rot. Bonds5

About ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate

ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate (PubChem CID 11244337) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate
PubChem CID11244337
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate
SMILESCCOC(=O)/C(C)=C(\C#N)c1cc(C(=O)OCC)c(C#N)c(N)n1
InChIInChI=1S/C16H16N4O4/c1-4-23-15(21)9(3)11(7-17)13-6-10(16(22)24-5-2)12(8-18)14(19)20-13/h6H,4-5H2,1-3H3,(H2,19,20)/b11-9+
InChIKeyIZPYLGAGDYWHNR-PKNBQFBNSA-N
XLogP1.57
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate (CID 11244337) is ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate is CCOC(=O)/C(C)=C(\C#N)c1cc(C(=O)OCC)c(C#N)c(N)n1.
What is the InChIKey of ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate?
The InChIKey is IZPYLGAGDYWHNR-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-4-23-15(21)9(3)11(7-17)13-6-10(16(22)24-5-2)12(8-18)14(19)20-13/h6H,4-5H2,1-3H3,(H2,19,20)/b11-9+.
What are the key properties of ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate?
ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-cyano-6-[(Z)-1-cyano-3-ethoxy-2-methyl-3-oxoprop-1-enyl]pyridine-4-carboxylate is sourced from PubChem (CID 11244337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).