2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate

C15H20IN2O4+ — CID 162509171

IUPAC2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate
SMILESO=C(OCC[NH+]1CCCCC1)C(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19IN2O4/c16-14(12-4-6-13(7-5-12)18(20)21)15(19)22-11-10-17-8-2-1-3-9-17/h4-7,14H,1-3,8-11H2/p+1
InChIKeyQUACUYJWQBAKDB-UHFFFAOYSA-O
MW419.24 g/mol
LogP1.68
Rot. Bonds6

About 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate

2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate (PubChem CID 162509171) has the molecular formula C15H20IN2O4+ and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate
PubChem CID162509171
Molecular FormulaC15H20IN2O4+
Molecular Weight419.24 g/mol
Exact Mass419.05
IUPAC Name2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate
SMILESO=C(OCC[NH+]1CCCCC1)C(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19IN2O4/c16-14(12-4-6-13(7-5-12)18(20)21)15(19)22-11-10-17-8-2-1-3-9-17/h4-7,14H,1-3,8-11H2/p+1
InChIKeyQUACUYJWQBAKDB-UHFFFAOYSA-O
XLogP1.68
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)propanamide
CID 7443030
(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
CID 54068492
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
2-(4-nitrophenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 7447475
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate (CID 162509171) is 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate is O=C(OCC[NH+]1CCCCC1)C(I)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate?
The InChIKey is QUACUYJWQBAKDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19IN2O4/c16-14(12-4-6-13(7-5-12)18(20)21)15(19)22-11-10-17-8-2-1-3-9-17/h4-7,14H,1-3,8-11H2/p+1.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate?
2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate has a molecular weight of 419.24 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 2-iodo-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 162509171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).