1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone

C14H18N2O4 — CID 104613551

IUPAC1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCOCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10(17)12-8-11(4-5-13(12)16(18)19)15-6-7-20-9-14(15,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDYRLLGAUPWFVEN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.41
Rot. Bonds3

About 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone

1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone (PubChem CID 104613551) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
PubChem CID104613551
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCOCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10(17)12-8-11(4-5-13(12)16(18)19)15-6-7-20-9-14(15,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDYRLLGAUPWFVEN-UHFFFAOYSA-N
XLogP2.41
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.41
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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Related Compounds

1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
CID 70955057
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
CID 61428106
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
CID 80753340
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone (CID 104613551) is 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCOCC2(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone?
The InChIKey is DYRLLGAUPWFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)12-8-11(4-5-13(12)16(18)19)15-6-7-20-9-14(15,2)3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone?
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).