2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate

C15H21N2O5+ — CID 167314932

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1O)C1CC[NH2+]CC1
InChIInChI=1S/C15H20N2O5/c1-15(2,10-5-7-16-8-6-10)22-14(19)12-4-3-11(17(20)21)9-13(12)18/h3-4,9-10,16,18H,5-8H2,1-2H3/p+1
InChIKeyFSRGHMKEIHDEBH-UHFFFAOYSA-O
MW309.34 g/mol
LogP1.21
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate (PubChem CID 167314932) has the molecular formula C15H21N2O5+ and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate
PubChem CID167314932
Molecular FormulaC15H21N2O5+
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1O)C1CC[NH2+]CC1
InChIInChI=1S/C15H20N2O5/c1-15(2,10-5-7-16-8-6-10)22-14(19)12-4-3-11(17(20)21)9-13(12)18/h3-4,9-10,16,18H,5-8H2,1-2H3/p+1
InChIKeyFSRGHMKEIHDEBH-UHFFFAOYSA-O
XLogP1.21
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate 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-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
CID 167316317
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
CID 167316170
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
CID 167315424
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135
2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
CID 167315027
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate (CID 167314932) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate is CC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1O)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate?
The InChIKey is FSRGHMKEIHDEBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,10-5-7-16-8-6-10)22-14(19)12-4-3-11(17(20)21)9-13(12)18/h3-4,9-10,16,18H,5-8H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate has a molecular weight of 309.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate is sourced from PubChem (CID 167314932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).