2-(1-ethoxy-2-phenylethylidene)propanedinitrile

C13H12N2O — CID 11401590

IUPAC2-(1-ethoxy-2-phenylethylidene)propanedinitrile
SMILESCCOC(Cc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C13H12N2O/c1-2-16-13(12(9-14)10-15)8-11-6-4-3-5-7-11/h3-7H,2,8H2,1H3
InChIKeyCGFIETGWOSDIPQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.57
Rot. Bonds4

About 2-(1-ethoxy-2-phenylethylidene)propanedinitrile

2-(1-ethoxy-2-phenylethylidene)propanedinitrile (PubChem CID 11401590) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(1-ethoxy-2-phenylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-ethoxy-2-phenylethylidene)propanedinitrile
PubChem CID11401590
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-(1-ethoxy-2-phenylethylidene)propanedinitrile
SMILESCCOC(Cc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C13H12N2O/c1-2-16-13(12(9-14)10-15)8-11-6-4-3-5-7-11/h3-7H,2,8H2,1H3
InChIKeyCGFIETGWOSDIPQ-UHFFFAOYSA-N
XLogP2.57
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 2-phenylacetate;hydrate
CID 141257001
O-ethyl 2-phenylethaneselenoate
CID 11042454
ethyl 2-phenylacetate
CID 7590
2-benzyl-3-ethoxyprop-2-enenitrile
CID 54191127
ethyl carbamate;2-phenylacetic acid
CID 153376104
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile
CID 135004587
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethylbenzene;oxalonitrile;sulfane
CID 174327250
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2-phenylethylidene)propanedinitrile?
The IUPAC name of 2-(1-ethoxy-2-phenylethylidene)propanedinitrile (CID 11401590) is 2-(1-ethoxy-2-phenylethylidene)propanedinitrile.
What is the SMILES notation for 2-(1-ethoxy-2-phenylethylidene)propanedinitrile?
The canonical SMILES for 2-(1-ethoxy-2-phenylethylidene)propanedinitrile is CCOC(Cc1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-(1-ethoxy-2-phenylethylidene)propanedinitrile?
The InChIKey is CGFIETGWOSDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-16-13(12(9-14)10-15)8-11-6-4-3-5-7-11/h3-7H,2,8H2,1H3.
What are the key properties of 2-(1-ethoxy-2-phenylethylidene)propanedinitrile?
2-(1-ethoxy-2-phenylethylidene)propanedinitrile has a molecular weight of 212.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2-phenylethylidene)propanedinitrile is sourced from PubChem (CID 11401590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).