methyl 4,4-dicyanobutanoate

C7H8N2O2 — CID 14027172

IUPACmethyl 4,4-dicyanobutanoate
SMILESCOC(=O)CCC(C#N)C#N
InChIInChI=1S/C7H8N2O2/c1-11-7(10)3-2-6(4-8)5-9/h6H,2-3H2,1H3
InChIKeyVKOWXLGJRIQGOC-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.60
Rot. Bonds3

About methyl 4,4-dicyanobutanoate

methyl 4,4-dicyanobutanoate (PubChem CID 14027172) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl 4,4-dicyanobutanoate.

Molecular Properties

Compound Namemethyl 4,4-dicyanobutanoate
PubChem CID14027172
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Namemethyl 4,4-dicyanobutanoate
SMILESCOC(=O)CCC(C#N)C#N
InChIInChI=1S/C7H8N2O2/c1-11-7(10)3-2-6(4-8)5-9/h6H,2-3H2,1H3
InChIKeyVKOWXLGJRIQGOC-UHFFFAOYSA-N
XLogP0.60
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 12,12-dicyanododecanoate
CID 14457355
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
methyl 4-cyanohexanoate
CID 13096120
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-cyanopentanoate;pentanoic acid
CID 175240233
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
dimethyl 3-cyanopentanedioate
CID 14911868
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 16-cyanohexadecanoate
CID 86171484
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dicyanobutanoate?
The IUPAC name of methyl 4,4-dicyanobutanoate (CID 14027172) is methyl 4,4-dicyanobutanoate.
What is the SMILES notation for methyl 4,4-dicyanobutanoate?
The canonical SMILES for methyl 4,4-dicyanobutanoate is COC(=O)CCC(C#N)C#N.
What is the InChIKey of methyl 4,4-dicyanobutanoate?
The InChIKey is VKOWXLGJRIQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-11-7(10)3-2-6(4-8)5-9/h6H,2-3H2,1H3.
What are the key properties of methyl 4,4-dicyanobutanoate?
methyl 4,4-dicyanobutanoate has a molecular weight of 152.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dicyanobutanoate is sourced from PubChem (CID 14027172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).