1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one

C19H19ClN2O3 — CID 122472932

IUPAC1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one
SMILESCc1ccc(N2CC(c3ccccc3)([N+](=O)[O-])CCC2=O)c(CCl)c1
InChIInChI=1S/C19H19ClN2O3/c1-14-7-8-17(15(11-14)12-20)21-13-19(22(24)25,10-9-18(21)23)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3
InChIKeyJJDCXWSTUXFFDP-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.03
Rot. Bonds4

About 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one

1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one (PubChem CID 122472932) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one
PubChem CID122472932
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one
SMILESCc1ccc(N2CC(c3ccccc3)([N+](=O)[O-])CCC2=O)c(CCl)c1
InChIInChI=1S/C19H19ClN2O3/c1-14-7-8-17(15(11-14)12-20)21-13-19(22(24)25,10-9-18(21)23)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3
InChIKeyJJDCXWSTUXFFDP-UHFFFAOYSA-N
XLogP4.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one?
The IUPAC name of 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one (CID 122472932) is 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one is Cc1ccc(N2CC(c3ccccc3)([N+](=O)[O-])CCC2=O)c(CCl)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one?
The InChIKey is JJDCXWSTUXFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-14-7-8-17(15(11-14)12-20)21-13-19(22(24)25,10-9-18(21)23)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one?
1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one has a molecular weight of 358.83 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylphenyl]-5-nitro-5-phenylpiperidin-2-one is sourced from PubChem (CID 122472932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).