(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide

C16H12N2O3 — CID 5328771

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
InChIKeyHKHOVJYOELRGMV-XYOKQWHBSA-N
MW280.28 g/mol
LogP2.64
Rot. Bonds3

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

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide (PubChem CID 5328771) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
PubChem CID5328771
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
InChIKeyHKHOVJYOELRGMV-XYOKQWHBSA-N
XLogP2.64
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.64
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': '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-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide (CID 5328771) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide?
The InChIKey is HKHOVJYOELRGMV-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide has a molecular weight of 280.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 5328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).