1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C14H16N2O4 — CID 74873981

IUPAC1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1
InChIInChI=1S/C14H16N2O4/c17-13-2-1-9-15(10-13)14(18)8-5-11-3-6-12(7-4-11)16(19)20/h3-8,13,17H,1-2,9-10H2
InChIKeyREOMMEQMJQZBRA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.59
Rot. Bonds3

About 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 74873981) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID74873981
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1
InChIInChI=1S/C14H16N2O4/c17-13-2-1-9-15(10-13)14(18)8-5-11-3-6-12(7-4-11)16(19)20/h3-8,13,17H,1-2,9-10H2
InChIKeyREOMMEQMJQZBRA-UHFFFAOYSA-N
XLogP1.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
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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Related Compounds

(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541262
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 74873981) is 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is REOMMEQMJQZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13-2-1-9-15(10-13)14(18)8-5-11-3-6-12(7-4-11)16(19)20/h3-8,13,17H,1-2,9-10H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 276.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 74873981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).