(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide

C13H12N2O — CID 130219993

IUPAC(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide
SMILESC=CNC(=O)/C(C#N)=C(\C)c1ccccc1
InChIInChI=1S/C13H12N2O/c1-3-15-13(16)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,1H2,2H3,(H,15,16)/b12-10+
InChIKeyROOCKDWMGLKPAK-ZRDIBKRKSA-N
MW212.25 g/mol
LogP2.24
Rot. Bonds3

About (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide

(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide (PubChem CID 130219993) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide
PubChem CID130219993
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide
SMILESC=CNC(=O)/C(C#N)=C(\C)c1ccccc1
InChIInChI=1S/C13H12N2O/c1-3-15-13(16)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,1H2,2H3,(H,15,16)/b12-10+
InChIKeyROOCKDWMGLKPAK-ZRDIBKRKSA-N
XLogP2.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide?
The IUPAC name of (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide (CID 130219993) is (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide?
The canonical SMILES for (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide is C=CNC(=O)/C(C#N)=C(\C)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide?
The InChIKey is ROOCKDWMGLKPAK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-15-13(16)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,1H2,2H3,(H,15,16)/b12-10+.
What are the key properties of (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide?
(E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide has a molecular weight of 212.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-ethenyl-3-phenylbut-2-enamide is sourced from PubChem (CID 130219993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).