(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone

C13H16N2O4 — CID 2832217

IUPAC(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C13H16N2O4/c1-9-7-14(8-10(2)19-9)13(16)11-4-3-5-12(6-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFJYZQTKHFHDBEO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds2

About (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone (PubChem CID 2832217) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
PubChem CID2832217
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C13H16N2O4/c1-9-7-14(8-10(2)19-9)13(16)11-4-3-5-12(6-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFJYZQTKHFHDBEO-UHFFFAOYSA-N
XLogP1.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
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'}

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Related Compounds

[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
[(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
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone (CID 2832217) is (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone is CC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone?
The InChIKey is FJYZQTKHFHDBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-7-14(8-10(2)19-9)13(16)11-4-3-5-12(6-11)15(17)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone?
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 2832217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).