dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate

C13H20N2O4 — CID 91131967

IUPACdimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate
SMILESCOC(=O)C(/N=C/C(C#N)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-13(2,3)6-9(7-14)8-15-10(11(16)18-4)12(17)19-5/h8-10H,6H2,1-5H3/b15-8+
InChIKeyTURUBZANEYZUEZ-OVCLIPMQSA-N
MW268.31 g/mol
LogP1.35
Rot. Bonds5

About dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate

dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate (PubChem CID 91131967) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate
PubChem CID91131967
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namedimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate
SMILESCOC(=O)C(/N=C/C(C#N)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20N2O4/c1-13(2,3)6-9(7-14)8-15-10(11(16)18-4)12(17)19-5/h8-10H,6H2,1-5H3/b15-8+
InChIKeyTURUBZANEYZUEZ-OVCLIPMQSA-N
XLogP1.35
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(2-cyano-2-cyclopropylethylidene)amino]propanedioate
CID 90768372
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Diethyl 2-(2-cyanobutylideneamino)propanedioate
CID 90966553

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate?
The IUPAC name of dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate (CID 91131967) is dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate?
The canonical SMILES for dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate is COC(=O)C(/N=C/C(C#N)CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate?
The InChIKey is TURUBZANEYZUEZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)6-9(7-14)8-15-10(11(16)18-4)12(17)19-5/h8-10H,6H2,1-5H3/b15-8+.
What are the key properties of dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate?
dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-cyano-4,4-dimethylpentylidene)amino]propanedioate is sourced from PubChem (CID 91131967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).