6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one

C13H15BrN2O5 — CID 2917262

IUPAC6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC
InChIInChI=1S/C13H15BrN2O5/c1-20-10-6-7(5-8(14)13(10)21-2)12-9(16(18)19)3-4-11(17)15-12/h5-6,9,12H,3-4H2,1-2H3,(H,15,17)
InChIKeyUXKRIFRARWHSDM-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.06
Rot. Bonds4

About 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one

6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 2917262) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one
PubChem CID2917262
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC
InChIInChI=1S/C13H15BrN2O5/c1-20-10-6-7(5-8(14)13(10)21-2)12-9(16(18)19)3-4-11(17)15-12/h5-6,9,12H,3-4H2,1-2H3,(H,15,17)
InChIKeyUXKRIFRARWHSDM-UHFFFAOYSA-N
XLogP2.06
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.06
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-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one (CID 2917262) is 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one is COc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC.
What is the InChIKey of 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is UXKRIFRARWHSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-20-10-6-7(5-8(14)13(10)21-2)12-9(16(18)19)3-4-11(17)15-12/h5-6,9,12H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one?
6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 359.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4,5-dimethoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2917262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).