butan-2-yl 2,2-dicyanoacetate

C8H10N2O2 — CID 88779667

IUPACbutan-2-yl 2,2-dicyanoacetate
SMILESCCC(C)OC(=O)C(C#N)C#N
InChIInChI=1S/C8H10N2O2/c1-3-6(2)12-8(11)7(4-9)5-10/h6-7H,3H2,1-2H3
InChIKeyCNOVMYPUPHMRHJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.99
Rot. Bonds3

About butan-2-yl 2,2-dicyanoacetate

butan-2-yl 2,2-dicyanoacetate (PubChem CID 88779667) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is butan-2-yl 2,2-dicyanoacetate.

Molecular Properties

Compound Namebutan-2-yl 2,2-dicyanoacetate
PubChem CID88779667
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namebutan-2-yl 2,2-dicyanoacetate
SMILESCCC(C)OC(=O)C(C#N)C#N
InChIInChI=1S/C8H10N2O2/c1-3-6(2)12-8(11)7(4-9)5-10/h6-7H,3H2,1-2H3
InChIKeyCNOVMYPUPHMRHJ-UHFFFAOYSA-N
XLogP0.99
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butan-2-yl 2,2-dicyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 2-cyano-2-nitrosoacetate
CID 56623635
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
methyl 2,2-dicyanoacetate
CID 10931428
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2-dicyanoacetate?
The IUPAC name of butan-2-yl 2,2-dicyanoacetate (CID 88779667) is butan-2-yl 2,2-dicyanoacetate.
What is the SMILES notation for butan-2-yl 2,2-dicyanoacetate?
The canonical SMILES for butan-2-yl 2,2-dicyanoacetate is CCC(C)OC(=O)C(C#N)C#N.
What is the InChIKey of butan-2-yl 2,2-dicyanoacetate?
The InChIKey is CNOVMYPUPHMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-3-6(2)12-8(11)7(4-9)5-10/h6-7H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,2-dicyanoacetate?
butan-2-yl 2,2-dicyanoacetate has a molecular weight of 166.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2-dicyanoacetate is sourced from PubChem (CID 88779667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).