(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide

C10H8N2O3 — CID 67847938

IUPAC(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#Cc1c(/C=C/C(N)=O)ccc(O)c1O
InChIInChI=1S/C10H8N2O3/c11-5-7-6(2-4-9(12)14)1-3-8(13)10(7)15/h1-4,13,15H,(H2,12,14)/b4-2+
InChIKeyOPLBRYJABRNEQJ-DUXPYHPUSA-N
MW204.19 g/mol
LogP0.47
Rot. Bonds2

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

(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 67847938) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID67847938
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#Cc1c(/C=C/C(N)=O)ccc(O)c1O
InChIInChI=1S/C10H8N2O3/c11-5-7-6(2-4-9(12)14)1-3-8(13)10(7)15/h1-4,13,15H,(H2,12,14)/b4-2+
InChIKeyOPLBRYJABRNEQJ-DUXPYHPUSA-N
XLogP0.47
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide (CID 67847938) is (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide is N#Cc1c(/C=C/C(N)=O)ccc(O)c1O.
What is the InChIKey of (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is OPLBRYJABRNEQJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-5-7-6(2-4-9(12)14)1-3-8(13)10(7)15/h1-4,13,15H,(H2,12,14)/b4-2+.
What are the key properties of (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide?
(E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 204.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyano-3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 67847938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).