[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone

C13H16N2O6 — CID 107076739

IUPAC[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)13(18)11-4-9(17)2-3-12(11)15(19)20/h2-4,8,10,16-17H,5-7H2,1H3
InChIKeyGNPUCGJFRIWGQL-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.52
Rot. Bonds3

About [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone

[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone (PubChem CID 107076739) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
PubChem CID107076739
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC(CO)O1
InChIInChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)13(18)11-4-9(17)2-3-12(11)15(19)20/h2-4,8,10,16-17H,5-7H2,1H3
InChIKeyGNPUCGJFRIWGQL-UHFFFAOYSA-N
XLogP0.52
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 102937599
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2,5-dihydroxyphenyl)methanone
CID 107726249
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348
(2-hydroxy-5-iodophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 103037651
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102933143
2-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]benzoic acid
CID 102932282
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 102933129
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102978663
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-naphthalen-1-ylmethanone
CID 102934601
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone (CID 107076739) is [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone is CC1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC(CO)O1.
What is the InChIKey of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone?
The InChIKey is GNPUCGJFRIWGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)13(18)11-4-9(17)2-3-12(11)15(19)20/h2-4,8,10,16-17H,5-7H2,1H3.
What are the key properties of [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone?
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone has a molecular weight of 296.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone is sourced from PubChem (CID 107076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).