[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone

C13H15N3O6 — CID 2247674

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
SMILESC[C@H]1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C13H15N3O6/c1-8-6-14(7-9(2)22-8)13(17)10-3-11(15(18)19)5-12(4-10)16(20)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyFRPPZYHJVXVLNL-IUCAKERBSA-N
MW309.28 g/mol
LogP1.75
Rot. Bonds3

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 2247674) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
PubChem CID2247674
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
SMILESC[C@H]1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C13H15N3O6/c1-8-6-14(7-9(2)22-8)13(17)10-3-11(15(18)19)5-12(4-10)16(20)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyFRPPZYHJVXVLNL-IUCAKERBSA-N
XLogP1.75
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.75
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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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(3,4-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958545
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone (CID 2247674) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone is C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@H](C)O1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is FRPPZYHJVXVLNL-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-8-6-14(7-9(2)22-8)13(17)10-3-11(15(18)19)5-12(4-10)16(20)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 309.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 2247674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).