(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide

C17H17N3O5 — CID 90624946

IUPAC(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cn1ccccc1=O
InChIInChI=1S/C17H17N3O5/c21-15(12-19-10-2-1-3-17(19)23)11-18-16(22)9-6-13-4-7-14(8-5-13)20(24)25/h1-10,15,21H,11-12H2,(H,18,22)/b9-6+
InChIKeyLRYPXDUXIFCSIX-RMKNXTFCSA-N
MW343.34 g/mol
LogP0.95
Rot. Bonds7

About (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 90624946) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID90624946
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cn1ccccc1=O
InChIInChI=1S/C17H17N3O5/c21-15(12-19-10-2-1-3-17(19)23)11-18-16(22)9-6-13-4-7-14(8-5-13)20(24)25/h1-10,15,21H,11-12H2,(H,18,22)/b9-6+
InChIKeyLRYPXDUXIFCSIX-RMKNXTFCSA-N
XLogP0.95
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]but-2-enamide
CID 90624837
(E)-3-(furan-2-yl)-N-[(2S)-2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]prop-2-enamide
CID 97428878
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-chloro-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]acetamide
CID 90624843
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide (CID 90624946) is (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(O)Cn1ccccc1=O.
What is the InChIKey of (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LRYPXDUXIFCSIX-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-15(12-19-10-2-1-3-17(19)23)11-18-16(22)9-6-13-4-7-14(8-5-13)20(24)25/h1-10,15,21H,11-12H2,(H,18,22)/b9-6+.
What are the key properties of (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 343.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 90624946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).