3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one

C20H20N2O3Se — CID 175757597

IUPAC3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCCC([Se]c2ccccc2)C1
InChIInChI=1S/C20H20N2O3Se/c23-20(12-11-16-6-4-7-17(14-16)22(24)25)21-13-5-10-19(15-21)26-18-8-2-1-3-9-18/h1-4,6-9,11-12,14,19H,5,10,13,15H2
InChIKeyVJNVUJABZBEEMP-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.05
Rot. Bonds5

About 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one

3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 175757597) has the molecular formula C20H20N2O3Se and a molecular weight of 415.35 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
PubChem CID175757597
Molecular FormulaC20H20N2O3Se
Molecular Weight415.35 g/mol
Exact Mass416.06
IUPAC Name3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCCC([Se]c2ccccc2)C1
InChIInChI=1S/C20H20N2O3Se/c23-20(12-11-16-6-4-7-17(14-16)22(24)25)21-13-5-10-19(15-21)26-18-8-2-1-3-9-18/h1-4,6-9,11-12,14,19H,5,10,13,15H2
InChIKeyVJNVUJABZBEEMP-UHFFFAOYSA-N
XLogP3.05
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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Related Compounds

(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 47091880
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one (CID 175757597) is 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCCC([Se]c2ccccc2)C1.
What is the InChIKey of 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is VJNVUJABZBEEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3Se/c23-20(12-11-16-6-4-7-17(14-16)22(24)25)21-13-5-10-19(15-21)26-18-8-2-1-3-9-18/h1-4,6-9,11-12,14,19H,5,10,13,15H2.
What are the key properties of 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one?
3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 415.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-(3-phenylselanylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 175757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).