[1-(4-nitrophenyl)piperidin-4-yl] benzoate

C18H18N2O4 — CID 3761034

IUPAC[1-(4-nitrophenyl)piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c21-18(14-4-2-1-3-5-14)24-17-10-12-19(13-11-17)15-6-8-16(9-7-15)20(22)23/h1-9,17H,10-13H2
InChIKeyOXDFIUSNJBBKMD-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.42
Rot. Bonds4

About [1-(4-nitrophenyl)piperidin-4-yl] benzoate

[1-(4-nitrophenyl)piperidin-4-yl] benzoate (PubChem CID 3761034) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [1-(4-nitrophenyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)piperidin-4-yl] benzoate
PubChem CID3761034
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[1-(4-nitrophenyl)piperidin-4-yl] benzoate
SMILESO=C(OC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c21-18(14-4-2-1-3-5-14)24-17-10-12-19(13-11-17)15-6-8-16(9-7-15)20(22)23/h1-9,17H,10-13H2
InChIKeyOXDFIUSNJBBKMD-UHFFFAOYSA-N
XLogP3.42
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperidin-4-yl] benzoate?
The IUPAC name of [1-(4-nitrophenyl)piperidin-4-yl] benzoate (CID 3761034) is [1-(4-nitrophenyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [1-(4-nitrophenyl)piperidin-4-yl] benzoate?
The canonical SMILES for [1-(4-nitrophenyl)piperidin-4-yl] benzoate is O=C(OC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of [1-(4-nitrophenyl)piperidin-4-yl] benzoate?
The InChIKey is OXDFIUSNJBBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(14-4-2-1-3-5-14)24-17-10-12-19(13-11-17)15-6-8-16(9-7-15)20(22)23/h1-9,17H,10-13H2.
What are the key properties of [1-(4-nitrophenyl)piperidin-4-yl] benzoate?
[1-(4-nitrophenyl)piperidin-4-yl] benzoate has a molecular weight of 326.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 3761034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).