1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

C14H12N2O4 — CID 118689458

IUPAC1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-13-3-1-2-10-15(13)14(18)9-6-11-4-7-12(8-5-11)16(19)20/h1,3-9H,2,10H2/b9-6+
InChIKeyXXDDTLIIWRXLKD-RMKNXTFCSA-N
MW272.26 g/mol
LogP1.92
Rot. Bonds3

About 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 118689458) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID118689458
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-13-3-1-2-10-15(13)14(18)9-6-11-4-7-12(8-5-11)16(19)20/h1,3-9H,2,10H2/b9-6+
InChIKeyXXDDTLIIWRXLKD-RMKNXTFCSA-N
XLogP1.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 118689458) is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is O=C1C=CCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is XXDDTLIIWRXLKD-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13-3-1-2-10-15(13)14(18)9-6-11-4-7-12(8-5-11)16(19)20/h1,3-9H,2,10H2/b9-6+.
What are the key properties of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 272.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 118689458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).