(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide

C16H11N3O4 — CID 5405440

IUPAC(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O
InChIInChI=1S/C16H11N3O4/c17-10-12(9-11-5-7-13(8-6-11)19(22)23)16(21)18-14-3-1-2-4-15(14)20/h1-9,20H,(H,18,21)/b12-9+
InChIKeyLDVJZYDVIZUKQO-FMIVXFBMSA-N
MW309.28 g/mol
LogP2.85
Rot. Bonds4

About (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5405440) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID5405440
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O
InChIInChI=1S/C16H11N3O4/c17-10-12(9-11-5-7-13(8-6-11)19(22)23)16(21)18-14-3-1-2-4-15(14)20/h1-9,20H,(H,18,21)/b12-9+
InChIKeyLDVJZYDVIZUKQO-FMIVXFBMSA-N
XLogP2.85
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 5405440) is (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O.
What is the InChIKey of (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LDVJZYDVIZUKQO-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H11N3O4/c17-10-12(9-11-5-7-13(8-6-11)19(22)23)16(21)18-14-3-1-2-4-15(14)20/h1-9,20H,(H,18,21)/b12-9+.
What are the key properties of (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 309.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5405440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).