dicyanomethyl 2-cyanopropanoate

C7H5N3O2 — CID 87563787

IUPACdicyanomethyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)OC(C#N)C#N
InChIInChI=1S/C7H5N3O2/c1-5(2-8)7(11)12-6(3-9)4-10/h5-6H,1H3
InChIKeyIWYIJKLSPJTBBY-UHFFFAOYSA-N
MW163.14 g/mol
LogP0.11
Rot. Bonds2

About dicyanomethyl 2-cyanopropanoate

dicyanomethyl 2-cyanopropanoate (PubChem CID 87563787) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is dicyanomethyl 2-cyanopropanoate.

Molecular Properties

Compound Namedicyanomethyl 2-cyanopropanoate
PubChem CID87563787
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Namedicyanomethyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)OC(C#N)C#N
InChIInChI=1S/C7H5N3O2/c1-5(2-8)7(11)12-6(3-9)4-10/h5-6H,1H3
InChIKeyIWYIJKLSPJTBBY-UHFFFAOYSA-N
XLogP0.11
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dicyanomethyl 2-cyanopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicyanomethyl 2-cyanopropanoate?
The IUPAC name of dicyanomethyl 2-cyanopropanoate (CID 87563787) is dicyanomethyl 2-cyanopropanoate.
What is the SMILES notation for dicyanomethyl 2-cyanopropanoate?
The canonical SMILES for dicyanomethyl 2-cyanopropanoate is CC(C#N)C(=O)OC(C#N)C#N.
What is the InChIKey of dicyanomethyl 2-cyanopropanoate?
The InChIKey is IWYIJKLSPJTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c1-5(2-8)7(11)12-6(3-9)4-10/h5-6H,1H3.
What are the key properties of dicyanomethyl 2-cyanopropanoate?
dicyanomethyl 2-cyanopropanoate has a molecular weight of 163.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyanomethyl 2-cyanopropanoate is sourced from PubChem (CID 87563787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).