(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C10H8N2O4 — CID 5388680

IUPAC(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+
InChIKeyIZDSLPGXLRWXIF-LZCJLJQNSA-N
MW220.18 g/mol
LogP0.20
Rot. Bonds2

About (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 5388680) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
PubChem CID5388680
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+
InChIKeyIZDSLPGXLRWXIF-LZCJLJQNSA-N
XLogP0.20
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tyrphostin 25
CID 2061
Tyrphostin A46
CID 5328768
Tyrphostin 51
CID 5328807
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 5329258
2-Cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 2065
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 5468833
Lopac-T-7665
CID 6604029
2-[Hydroxy-(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
CID 5328801
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 5468834
3,4-Dihydroxycinnamamide
CID 11658379
(E)-3-(3,4-dihydroxyphenyl)-N-hydroxyprop-2-enamide
CID 44271413
(E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11431243

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 5388680) is (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The InChIKey is IZDSLPGXLRWXIF-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+.
What are the key properties of (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 220.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5388680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).