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

C15H14N2O5 — CID 118679079

IUPAC1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-22-13-7-5-11(10-12(13)17(20)21)6-8-15(19)16-9-3-2-4-14(16)18/h2,4-8,10H,3,9H2,1H3/b8-6+
InChIKeyDQXFCMKFUVUKFR-SOFGYWHQSA-N
MW302.29 g/mol
LogP1.93
Rot. Bonds4

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

1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 118679079) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID118679079
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-22-13-7-5-11(10-12(13)17(20)21)6-8-15(19)16-9-3-2-4-14(16)18/h2,4-8,10H,3,9H2,1H3/b8-6+
InChIKeyDQXFCMKFUVUKFR-SOFGYWHQSA-N
XLogP1.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 118679079) is 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is COc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is DQXFCMKFUVUKFR-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-22-13-7-5-11(10-12(13)17(20)21)6-8-15(19)16-9-3-2-4-14(16)18/h2,4-8,10H,3,9H2,1H3/b8-6+.
What are the key properties of 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 302.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 118679079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).