(1-methylpiperidin-4-yl) 4-nitrobenzoate

C13H16N2O4 — CID 5250022

IUPAC(1-methylpiperidin-4-yl) 4-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O4/c1-14-8-6-12(7-9-14)19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyLUOXPGHBKJGGNH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.85
Rot. Bonds3

About (1-methylpiperidin-4-yl) 4-nitrobenzoate

(1-methylpiperidin-4-yl) 4-nitrobenzoate (PubChem CID 5250022) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-nitrobenzoate
PubChem CID5250022
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(1-methylpiperidin-4-yl) 4-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H16N2O4/c1-14-8-6-12(7-9-14)19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyLUOXPGHBKJGGNH-UHFFFAOYSA-N
XLogP1.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-nitrobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-nitrobenzoate (CID 5250022) is (1-methylpiperidin-4-yl) 4-nitrobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-nitrobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-nitrobenzoate is CN1CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-nitrobenzoate?
The InChIKey is LUOXPGHBKJGGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14-8-6-12(7-9-14)19-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-nitrobenzoate?
(1-methylpiperidin-4-yl) 4-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-nitrobenzoate is sourced from PubChem (CID 5250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).