diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate

C15H18N2O4 — CID 100974976

IUPACdiethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC(C)=C(C)C=C1C#N
InChIInChI=1S/C15H18N2O4/c1-5-20-14(18)12(15(19)21-6-2)13-11(8-16)7-9(3)10(4)17-13/h7,17H,5-6H2,1-4H3
InChIKeyQCUMRIOQYXZLGD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.71
Rot. Bonds4

About diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate

diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate (PubChem CID 100974976) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate
PubChem CID100974976
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namediethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC(C)=C(C)C=C1C#N
InChIInChI=1S/C15H18N2O4/c1-5-20-14(18)12(15(19)21-6-2)13-11(8-16)7-9(3)10(4)17-13/h7,17H,5-6H2,1-4H3
InChIKeyQCUMRIOQYXZLGD-UHFFFAOYSA-N
XLogP1.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl (2Z)-2-(2,5-dioxoimidazolidin-4-ylidene)propanoate
CID 15716915
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817
ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
CID 131027939
CID 159370772
CID 159370772
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 51443837

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate (CID 100974976) is diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1NC(C)=C(C)C=C1C#N.
What is the InChIKey of diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate?
The InChIKey is QCUMRIOQYXZLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-5-20-14(18)12(15(19)21-6-2)13-11(8-16)7-9(3)10(4)17-13/h7,17H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate?
diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate has a molecular weight of 290.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-cyano-5,6-dimethyl-1H-pyridin-2-ylidene)propanedioate is sourced from PubChem (CID 100974976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).