methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate

C15H20N2O2 — CID 102505532

IUPACmethyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
SMILESCCC(C)N1C(C)=CC(=C(C#N)C(=O)OC)C=C1C
InChIInChI=1S/C15H20N2O2/c1-6-10(2)17-11(3)7-13(8-12(17)4)14(9-16)15(18)19-5/h7-8,10H,6H2,1-5H3
InChIKeySLQARUKPLNAMCY-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.90
Rot. Bonds3

About methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate

methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate (PubChem CID 102505532) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
PubChem CID102505532
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
SMILESCCC(C)N1C(C)=CC(=C(C#N)C(=O)OC)C=C1C
InChIInChI=1S/C15H20N2O2/c1-6-10(2)17-11(3)7-13(8-12(17)4)14(9-16)15(18)19-5/h7-8,10H,6H2,1-5H3
InChIKeySLQARUKPLNAMCY-UHFFFAOYSA-N
XLogP2.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-ethoxyethyl 2-cyano-2-(2,6-dimethylpyran-4-ylidene)acetate
CID 89339445
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate
CID 89293400
methyl (2E)-2-cyano-2-[4-(diethylamino)-3-methylthiet-2-ylidene]acetate
CID 134973305
2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
CID 69006397
methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl 2-cyano-2-(2,4-diethyl-6-methylcyclohex-2-en-1-ylidene)acetate
CID 150201762
ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
CID 102400392
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123189501
methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
CID 13021967
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate?
The IUPAC name of methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate (CID 102505532) is methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate.
What is the SMILES notation for methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate?
The canonical SMILES for methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate is CCC(C)N1C(C)=CC(=C(C#N)C(=O)OC)C=C1C.
What is the InChIKey of methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate?
The InChIKey is SLQARUKPLNAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-6-10(2)17-11(3)7-13(8-12(17)4)14(9-16)15(18)19-5/h7-8,10H,6H2,1-5H3.
What are the key properties of methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate?
methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate has a molecular weight of 260.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate is sourced from PubChem (CID 102505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).