1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone

C13H16N2O5 — CID 81209298

IUPAC1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCOC(CO)C1
InChIInChI=1S/C13H16N2O5/c16-9-11-8-14(5-6-20-11)13(17)7-10-3-1-2-4-12(10)15(18)19/h1-4,11,16H,5-9H2
InChIKeyGKDJIBZSJIJFJF-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.36
Rot. Bonds4

About 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone

1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 81209298) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
PubChem CID81209298
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCOC(CO)C1
InChIInChI=1S/C13H16N2O5/c16-9-11-8-14(5-6-20-11)13(17)7-10-3-1-2-4-12(10)15(18)19/h1-4,11,16H,5-9H2
InChIKeyGKDJIBZSJIJFJF-UHFFFAOYSA-N
XLogP0.36
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.36
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

1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 102934348
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
1-[2-(hydroxymethyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 81208117
1-[2-(hydroxymethyl)morpholin-4-yl]-2-naphthalen-2-ylethanone
CID 81196890
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208288
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone (CID 81209298) is 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCOC(CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is GKDJIBZSJIJFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-9-11-8-14(5-6-20-11)13(17)7-10-3-1-2-4-12(10)15(18)19/h1-4,11,16H,5-9H2.
What are the key properties of 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone?
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 280.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 81209298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).