6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one

C11H10ClN3O5 — CID 3982674

IUPAC6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(Cl)c([N+](=O)[O-])c2)N1
InChIInChI=1S/C11H10ClN3O5/c12-7-2-1-6(5-9(7)15(19)20)11-8(14(17)18)3-4-10(16)13-11/h1-2,5,8,11H,3-4H2,(H,13,16)
InChIKeyARNQGGVJMQDMBG-UHFFFAOYSA-N
MW299.67 g/mol
LogP1.84
Rot. Bonds3

About 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one

6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one (PubChem CID 3982674) has the molecular formula C11H10ClN3O5 and a molecular weight of 299.67 g/mol. Its IUPAC name is 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one
PubChem CID3982674
Molecular FormulaC11H10ClN3O5
Molecular Weight299.67 g/mol
Exact Mass299.03
IUPAC Name6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccc(Cl)c([N+](=O)[O-])c2)N1
InChIInChI=1S/C11H10ClN3O5/c12-7-2-1-6(5-9(7)15(19)20)11-8(14(17)18)3-4-10(16)13-11/h1-2,5,8,11H,3-4H2,(H,13,16)
InChIKeyARNQGGVJMQDMBG-UHFFFAOYSA-N
XLogP1.84
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one (CID 3982674) is 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)c([N+](=O)[O-])c2)N1.
What is the InChIKey of 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one?
The InChIKey is ARNQGGVJMQDMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O5/c12-7-2-1-6(5-9(7)15(19)20)11-8(14(17)18)3-4-10(16)13-11/h1-2,5,8,11H,3-4H2,(H,13,16).
What are the key properties of 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one?
6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one has a molecular weight of 299.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-nitrophenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 3982674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).