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

C14H16N2O4 — CID 173279426

IUPAC1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(11-4-2-5-12(8-11)16(19)20)14(18)15-7-3-6-13(17)9-15/h2,4-5,8,13,17H,1,3,6-7,9H2
InChIKeyPSNGUICSYBBNCD-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.59
Rot. Bonds3

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

1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 173279426) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one
PubChem CID173279426
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCCC(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-10(11-4-2-5-12(8-11)16(19)20)14(18)15-7-3-6-13(17)9-15/h2,4-5,8,13,17H,1,3,6-7,9H2
InChIKeyPSNGUICSYBBNCD-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'}

Analyze 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62247895
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one (CID 173279426) is 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one is C=C(C(=O)N1CCCC(O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is PSNGUICSYBBNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(11-4-2-5-12(8-11)16(19)20)14(18)15-7-3-6-13(17)9-15/h2,4-5,8,13,17H,1,3,6-7,9H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-2-(3-nitrophenyl)prop-2-en-1-one?
1-(3-hydroxypiperidin-1-yl)-2-(3-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)-2-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 173279426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).