3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one

C16H22N2O5 — CID 73351074

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H22N2O5/c1-22-14-10-12(13(18(20)21)11-15(14)23-2)6-7-16(19)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3
InChIKeyFXAYOISWUKXZHU-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.56
Rot. Bonds6

About 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one

3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one (PubChem CID 73351074) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one
PubChem CID73351074
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H22N2O5/c1-22-14-10-12(13(18(20)21)11-15(14)23-2)6-7-16(19)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3
InChIKeyFXAYOISWUKXZHU-UHFFFAOYSA-N
XLogP2.56
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
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-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one (CID 73351074) is 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one is COc1cc(CCC(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one?
The InChIKey is FXAYOISWUKXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-14-10-12(13(18(20)21)11-15(14)23-2)6-7-16(19)17-8-4-3-5-9-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one?
3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one has a molecular weight of 322.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 73351074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).