(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide

C17H13N3O5 — CID 86275191

IUPAC(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O5/c18-9-13(17(23)19-10-11-4-2-1-3-5-11)6-12-7-14(20(24)25)16(22)15(21)8-12/h1-8,21-22H,10H2,(H,19,23)/b13-6+
InChIKeyYMFLHJHFLCZLTD-AWNIVKPZSA-N
MW339.31 g/mol
LogP2.23
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide (PubChem CID 86275191) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
PubChem CID86275191
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O5/c18-9-13(17(23)19-10-11-4-2-1-3-5-11)6-12-7-14(20(24)25)16(22)15(21)8-12/h1-8,21-22H,10H2,(H,19,23)/b13-6+
InChIKeyYMFLHJHFLCZLTD-AWNIVKPZSA-N
XLogP2.23
TPSA136.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide (CID 86275191) is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is YMFLHJHFLCZLTD-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-9-13(17(23)19-10-11-4-2-1-3-5-11)6-12-7-14(20(24)25)16(22)15(21)8-12/h1-8,21-22H,10H2,(H,19,23)/b13-6+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 339.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 86275191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).