methyl 2,2-dicyanoacetate

C5H4N2O2 — CID 10931428

IUPACmethyl 2,2-dicyanoacetate
SMILESCOC(=O)C(C#N)C#N
InChIInChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3
InChIKeyQYIAMKIMEWJTFH-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.18
Rot. Bonds1

About methyl 2,2-dicyanoacetate

methyl 2,2-dicyanoacetate (PubChem CID 10931428) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is methyl 2,2-dicyanoacetate.

Molecular Properties

Compound Namemethyl 2,2-dicyanoacetate
PubChem CID10931428
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Namemethyl 2,2-dicyanoacetate
SMILESCOC(=O)C(C#N)C#N
InChIInChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3
InChIKeyQYIAMKIMEWJTFH-UHFFFAOYSA-N
XLogP-0.18
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acetonitrile;methyl 2-ethynylbut-3-ynoate
CID 88823728
4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
CID 21429616
methyl 2-cyano-3-methoxypropanoate
CID 88578090
formyl 2,2-dicyanoacetate
CID 102304875
5-cyano-6-methoxy-4,6-dioxohexanoic acid
CID 14913968
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
butan-2-yl 2,2-dicyanoacetate
CID 88779667
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134
methyl 3-cyano-2-methoxypropanoate
CID 558532
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dicyanoacetate?
The IUPAC name of methyl 2,2-dicyanoacetate (CID 10931428) is methyl 2,2-dicyanoacetate.
What is the SMILES notation for methyl 2,2-dicyanoacetate?
The canonical SMILES for methyl 2,2-dicyanoacetate is COC(=O)C(C#N)C#N.
What is the InChIKey of methyl 2,2-dicyanoacetate?
The InChIKey is QYIAMKIMEWJTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3.
What are the key properties of methyl 2,2-dicyanoacetate?
methyl 2,2-dicyanoacetate has a molecular weight of 124.10 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dicyanoacetate is sourced from PubChem (CID 10931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).