ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate

C16H21N3O2 — CID 3280886

IUPACethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate
SMILESCCOC(=O)C(C#N)C1C(C)(C)C(C(C)C)C1(C#N)C#N
InChIInChI=1S/C16H21N3O2/c1-6-21-14(20)11(7-17)13-15(4,5)12(10(2)3)16(13,8-18)9-19/h10-13H,6H2,1-5H3
InChIKeyZGZPVZDVNPMSIX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate

ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate (PubChem CID 3280886) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate
PubChem CID3280886
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate
SMILESCCOC(=O)C(C#N)C1C(C)(C)C(C(C)C)C1(C#N)C#N
InChIInChI=1S/C16H21N3O2/c1-6-21-14(20)11(7-17)13-15(4,5)12(10(2)3)16(13,8-18)9-19/h10-13H,6H2,1-5H3
InChIKeyZGZPVZDVNPMSIX-UHFFFAOYSA-N
XLogP2.65
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate (CID 3280886) is ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate is CCOC(=O)C(C#N)C1C(C)(C)C(C(C)C)C1(C#N)C#N.
What is the InChIKey of ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate?
The InChIKey is ZGZPVZDVNPMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-21-14(20)11(7-17)13-15(4,5)12(10(2)3)16(13,8-18)9-19/h10-13H,6H2,1-5H3.
What are the key properties of ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate?
ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate has a molecular weight of 287.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,2-dicyano-4,4-dimethyl-3-propan-2-ylcyclobutyl)acetate is sourced from PubChem (CID 3280886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).