2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

C14H19N2O4+ — CID 123722401

IUPAC2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESC[N+]1(CC(=O)c2ccc([N+](=O)[O-])cc2)CCC(O)CC1
InChIInChI=1S/C14H19N2O4/c1-16(8-6-13(17)7-9-16)10-14(18)11-2-4-12(5-3-11)15(19)20/h2-5,13,17H,6-10H2,1H3/q+1
InChIKeyJYXALLWPYPFENX-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.38
Rot. Bonds4

About 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 123722401) has the molecular formula C14H19N2O4+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID123722401
Molecular FormulaC14H19N2O4+
Molecular Weight279.32 g/mol
Exact Mass279.13
IUPAC Name2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESC[N+]1(CC(=O)c2ccc([N+](=O)[O-])cc2)CCC(O)CC1
InChIInChI=1S/C14H19N2O4/c1-16(8-6-13(17)7-9-16)10-14(18)11-2-4-12(5-3-11)15(19)20/h2-5,13,17H,6-10H2,1H3/q+1
InChIKeyJYXALLWPYPFENX-UHFFFAOYSA-N
XLogP1.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone 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

4-tert-butylcyclohexan-1-ol;4-nitrobenzoic acid
CID 71403785
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
CID 82742955
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (CID 123722401) is 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is C[N+]1(CC(=O)c2ccc([N+](=O)[O-])cc2)CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is JYXALLWPYPFENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O4/c1-16(8-6-13(17)7-9-16)10-14(18)11-2-4-12(5-3-11)15(19)20/h2-5,13,17H,6-10H2,1H3/q+1.
What are the key properties of 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 279.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 123722401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).