dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate

C12H15NO4 — CID 86220546

IUPACdimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=CC=C(C)N1C
InChIInChI=1S/C12H15NO4/c1-8-6-5-7-9(13(8)2)10(11(14)16-3)12(15)17-4/h5-7H,1-4H3
InChIKeyKARJFXJOIPPOPU-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.99
Rot. Bonds2

About dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate

dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate (PubChem CID 86220546) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate
PubChem CID86220546
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namedimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=CC=C(C)N1C
InChIInChI=1S/C12H15NO4/c1-8-6-5-7-9(13(8)2)10(11(14)16-3)12(15)17-4/h5-7H,1-4H3
InChIKeyKARJFXJOIPPOPU-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate?
The IUPAC name of dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate (CID 86220546) is dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate is COC(=O)C(C(=O)OC)=C1C=CC=C(C)N1C.
What is the InChIKey of dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate?
The InChIKey is KARJFXJOIPPOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-6-5-7-9(13(8)2)10(11(14)16-3)12(15)17-4/h5-7H,1-4H3.
What are the key properties of dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate?
dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate has a molecular weight of 237.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,6-dimethyl-2-pyridinylidene)propanedioate is sourced from PubChem (CID 86220546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).