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

C15H20N2O6 — CID 73351073

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H20N2O6/c1-21-13-9-11(12(17(19)20)10-14(13)22-2)3-4-15(18)16-5-7-23-8-6-16/h9-10H,3-8H2,1-2H3
InChIKeyLTMIDMCKWOXCDY-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.40
Rot. Bonds6

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

3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one (PubChem CID 73351073) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one
PubChem CID73351073
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H20N2O6/c1-21-13-9-11(12(17(19)20)10-14(13)22-2)3-4-15(18)16-5-7-23-8-6-16/h9-10H,3-8H2,1-2H3
InChIKeyLTMIDMCKWOXCDY-UHFFFAOYSA-N
XLogP1.40
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one (CID 73351073) is 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one is COc1cc(CCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is LTMIDMCKWOXCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-21-13-9-11(12(17(19)20)10-14(13)22-2)3-4-15(18)16-5-7-23-8-6-16/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one?
3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 324.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 73351073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).