1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone

C14H18N2O4 — CID 876656

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccccc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C14H18N2O4/c1-10-8-15(9-11(2)20-10)14(17)7-12-5-3-4-6-13(12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChIKeyDNSKBCPNYHYFTR-PHIMTYICSA-N
MW278.31 g/mol
LogP1.77
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 876656) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
PubChem CID876656
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccccc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C14H18N2O4/c1-10-8-15(9-11(2)20-10)14(17)7-12-5-3-4-6-13(12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChIKeyDNSKBCPNYHYFTR-PHIMTYICSA-N
XLogP1.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(2-nitrophenyl)acetamide
CID 24646123
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
CID 95567475
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone (CID 876656) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone is C[C@@H]1CN(C(=O)Cc2ccccc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is DNSKBCPNYHYFTR-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-8-15(9-11(2)20-10)14(17)7-12-5-3-4-6-13(12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/t10-,11+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 876656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).