3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one

C16H22N2O4 — CID 2882581

IUPAC3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one
SMILESCC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1
InChIInChI=1S/C16H22N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-5-7-11(8-6-10)18(21)22/h5-8,13-14,17,20H,9H2,1-4H3
InChIKeyJILSLUDMEKLBRA-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.36
Rot. Bonds3

About 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one

3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one (PubChem CID 2882581) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one.

Molecular Properties

Compound Name3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one
PubChem CID2882581
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one
SMILESCC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1
InChIInChI=1S/C16H22N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-5-7-11(8-6-10)18(21)22/h5-8,13-14,17,20H,9H2,1-4H3
InChIKeyJILSLUDMEKLBRA-UHFFFAOYSA-N
XLogP2.36
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one?
The IUPAC name of 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one (CID 2882581) is 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one.
What is the SMILES notation for 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one?
The canonical SMILES for 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one is CC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1.
What is the InChIKey of 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one?
The InChIKey is JILSLUDMEKLBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-5-7-11(8-6-10)18(21)22/h5-8,13-14,17,20H,9H2,1-4H3.
What are the key properties of 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one?
3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one has a molecular weight of 306.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(4-nitrophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-one is sourced from PubChem (CID 2882581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).