2,2-dicyanoethenyl 2,2-dimethylpropanoate

C9H10N2O2 — CID 15832786

IUPAC2,2-dicyanoethenyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC=C(C#N)C#N
InChIInChI=1S/C9H10N2O2/c1-9(2,3)8(12)13-6-7(4-10)5-11/h6H,1-3H3
InChIKeyCKXCGKZYECHVPS-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.51
Rot. Bonds1

About 2,2-dicyanoethenyl 2,2-dimethylpropanoate

2,2-dicyanoethenyl 2,2-dimethylpropanoate (PubChem CID 15832786) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2,2-dicyanoethenyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2-dicyanoethenyl 2,2-dimethylpropanoate
PubChem CID15832786
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2,2-dicyanoethenyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC=C(C#N)C#N
InChIInChI=1S/C9H10N2O2/c1-9(2,3)8(12)13-6-7(4-10)5-11/h6H,1-3H3
InChIKeyCKXCGKZYECHVPS-UHFFFAOYSA-N
XLogP1.51
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoethenyl 2,2-dimethylpropanoate?
The IUPAC name of 2,2-dicyanoethenyl 2,2-dimethylpropanoate (CID 15832786) is 2,2-dicyanoethenyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2,2-dicyanoethenyl 2,2-dimethylpropanoate?
The canonical SMILES for 2,2-dicyanoethenyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC=C(C#N)C#N.
What is the InChIKey of 2,2-dicyanoethenyl 2,2-dimethylpropanoate?
The InChIKey is CKXCGKZYECHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-9(2,3)8(12)13-6-7(4-10)5-11/h6H,1-3H3.
What are the key properties of 2,2-dicyanoethenyl 2,2-dimethylpropanoate?
2,2-dicyanoethenyl 2,2-dimethylpropanoate has a molecular weight of 178.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoethenyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15832786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).