[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone

C13H16N2O5 — CID 102934573

IUPAC[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C13H16N2O5/c1-9-6-14(7-12(8-16)20-9)13(17)10-3-2-4-11(5-10)15(18)19/h2-5,9,12,16H,6-8H2,1H3
InChIKeyDPLAHYUXVYUECJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.82
Rot. Bonds3

About [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone

[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone (PubChem CID 102934573) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
PubChem CID102934573
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(CO)O1
InChIInChI=1S/C13H16N2O5/c1-9-6-14(7-12(8-16)20-9)13(17)10-3-2-4-11(5-10)15(18)19/h2-5,9,12,16H,6-8H2,1H3
InChIKeyDPLAHYUXVYUECJ-UHFFFAOYSA-N
XLogP0.82
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
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

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-iodophenyl)methanone
CID 102932983
[(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
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-[3-(methylsulfanylmethyl)phenyl]methanone
CID 102934385
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-nitrobenzamide
CID 27661299
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
CID 107076739
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
(3-hydroxy-4-iodophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978661
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone (CID 102934573) is [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone is CC1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(CO)O1.
What is the InChIKey of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is DPLAHYUXVYUECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-6-14(7-12(8-16)20-9)13(17)10-3-2-4-11(5-10)15(18)19/h2-5,9,12,16H,6-8H2,1H3.
What are the key properties of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone?
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 280.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 102934573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).