4-[4-(2-cyanoacetyl)phenyl]but-3-enamide

C13H12N2O2 — CID 170798579

IUPAC4-[4-(2-cyanoacetyl)phenyl]but-3-enamide
SMILESN#CCC(=O)c1ccc(C=CCC(N)=O)cc1
InChIInChI=1S/C13H12N2O2/c14-9-8-12(16)11-6-4-10(5-7-11)2-1-3-13(15)17/h1-2,4-7H,3,8H2,(H2,15,17)
InChIKeyAOEAUNYWQYBXCD-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.67
Rot. Bonds5

About 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide

4-[4-(2-cyanoacetyl)phenyl]but-3-enamide (PubChem CID 170798579) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide.

Molecular Properties

Compound Name4-[4-(2-cyanoacetyl)phenyl]but-3-enamide
PubChem CID170798579
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-[4-(2-cyanoacetyl)phenyl]but-3-enamide
SMILESN#CCC(=O)c1ccc(C=CCC(N)=O)cc1
InChIInChI=1S/C13H12N2O2/c14-9-8-12(16)11-6-4-10(5-7-11)2-1-3-13(15)17/h1-2,4-7H,3,8H2,(H2,15,17)
InChIKeyAOEAUNYWQYBXCD-UHFFFAOYSA-N
XLogP1.67
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(hydrazinecarbonyl)phenyl]but-3-enamide
CID 170798274
4-(4-prop-1-en-2-ylphenyl)but-3-enamide
CID 170797716
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
4-(3-cyanoprop-1-enyl)benzamide
CID 170799783
4-(4-hydrazinylphenyl)but-3-enamide
CID 170797562
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enamide
CID 170798893
CID 88763605
CID 88763605
4-(2-cyanoacetyl)benzenesulfonamide
CID 91621751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide?
The IUPAC name of 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide (CID 170798579) is 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide.
What is the SMILES notation for 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide?
The canonical SMILES for 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide is N#CCC(=O)c1ccc(C=CCC(N)=O)cc1.
What is the InChIKey of 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide?
The InChIKey is AOEAUNYWQYBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-9-8-12(16)11-6-4-10(5-7-11)2-1-3-13(15)17/h1-2,4-7H,3,8H2,(H2,15,17).
What are the key properties of 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide?
4-[4-(2-cyanoacetyl)phenyl]but-3-enamide has a molecular weight of 228.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoacetyl)phenyl]but-3-enamide is sourced from PubChem (CID 170798579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).