1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone

C13H16N2O5 — CID 79839438

IUPAC1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-9(17)10-2-3-12(13(6-10)15(18)19)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3
InChIKeyMHWZOGUSAYPRHA-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.99
Rot. Bonds4

About 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone

1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone (PubChem CID 79839438) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
PubChem CID79839438
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-9(17)10-2-3-12(13(6-10)15(18)19)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3
InChIKeyMHWZOGUSAYPRHA-UHFFFAOYSA-N
XLogP0.99
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
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

4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
CID 115658692
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
CID 81209113
1-[5-fluoro-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 175171832
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
CID 104720129
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone (CID 79839438) is 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone?
The InChIKey is MHWZOGUSAYPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(17)10-2-3-12(13(6-10)15(18)19)14-4-5-20-11(7-14)8-16/h2-3,6,11,16H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone?
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone has a molecular weight of 280.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 79839438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).