[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate

C16H17N3O2 — CID 614607

IUPAC[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate
SMILESCCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)=O)c1
InChIInChI=1S/C16H17N3O2/c1-4-19(5-2)15-7-6-14(8-13(10-17)11-18)16(9-15)21-12(3)20/h6-9H,4-5H2,1-3H3
InChIKeyJJBFDYQYAKTQJC-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.89
Rot. Bonds5

About [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate

[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate (PubChem CID 614607) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate
PubChem CID614607
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate
SMILESCCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)=O)c1
InChIInChI=1S/C16H17N3O2/c1-4-19(5-2)15-7-6-14(8-13(10-17)11-18)16(9-15)21-12(3)20/h6-9H,4-5H2,1-3H3
InChIKeyJJBFDYQYAKTQJC-UHFFFAOYSA-N
XLogP2.89
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate?
The IUPAC name of [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate (CID 614607) is [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate.
What is the SMILES notation for [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate?
The canonical SMILES for [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate is CCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)=O)c1.
What is the InChIKey of [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate?
The InChIKey is JJBFDYQYAKTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-19(5-2)15-7-6-14(8-13(10-17)11-18)16(9-15)21-12(3)20/h6-9H,4-5H2,1-3H3.
What are the key properties of [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate?
[2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate has a molecular weight of 283.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dicyanoethenyl)-5-(diethylamino)phenyl] acetate is sourced from PubChem (CID 614607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).