(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

C15H12N2O5 — CID 46703220

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5/c18-13-7-1-10(9-14(13)19)2-8-15(20)16-11-3-5-12(6-4-11)17(21)22/h1-9,18-19H,(H,16,20)/b8-2+
InChIKeyJMFPEICQTJDKBP-KRXBUXKQSA-N
MW300.27 g/mol
LogP2.66
Rot. Bonds4

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

(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 46703220) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID46703220
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5/c18-13-7-1-10(9-14(13)19)2-8-15(20)16-11-3-5-12(6-4-11)17(21)22/h1-9,18-19H,(H,16,20)/b8-2+
InChIKeyJMFPEICQTJDKBP-KRXBUXKQSA-N
XLogP2.66
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.66
H-Bond Donors ≤ 53
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': '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)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (CID 46703220) is (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JMFPEICQTJDKBP-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-13-7-1-10(9-14(13)19)2-8-15(20)16-11-3-5-12(6-4-11)17(21)22/h1-9,18-19H,(H,16,20)/b8-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 300.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 46703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).