1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone

C13H16Cl2NO2+ — CID 53315217

IUPAC1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
SMILESC[N+]1(CC(=O)c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H16Cl2NO2/c1-16(4-6-18-7-5-16)9-13(17)10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3/q+1
InChIKeyZNYKGXJNKSXUSD-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.65
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone

1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone (PubChem CID 53315217) has the molecular formula C13H16Cl2NO2+ and a molecular weight of 289.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
PubChem CID53315217
Molecular FormulaC13H16Cl2NO2+
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC Name1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
SMILESC[N+]1(CC(=O)c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H16Cl2NO2/c1-16(4-6-18-7-5-16)9-13(17)10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3/q+1
InChIKeyZNYKGXJNKSXUSD-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone (CID 53315217) is 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone is C[N+]1(CC(=O)c2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The InChIKey is ZNYKGXJNKSXUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2NO2/c1-16(4-6-18-7-5-16)9-13(17)10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3/q+1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone has a molecular weight of 289.18 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone is sourced from PubChem (CID 53315217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).