1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone

C14H18N2O5 — CID 104613687

IUPAC1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CC(CO)OCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-8-21-12(7-17)6-15(9)11-3-4-14(16(19)20)13(5-11)10(2)18/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyTUEOSIXPGXSZAX-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.38
Rot. Bonds4

About 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone

1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone (PubChem CID 104613687) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
PubChem CID104613687
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CC(CO)OCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-8-21-12(7-17)6-15(9)11-3-4-14(16(19)20)13(5-11)10(2)18/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyTUEOSIXPGXSZAX-UHFFFAOYSA-N
XLogP1.38
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.38
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

1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81219444
5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 21032407
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 158435072
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenesulfonamide
CID 81205568
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone (CID 104613687) is 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CC(CO)OCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone?
The InChIKey is TUEOSIXPGXSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-8-21-12(7-17)6-15(9)11-3-4-14(16(19)20)13(5-11)10(2)18/h3-5,9,12,17H,6-8H2,1-2H3.
What are the key properties of 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone?
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone has a molecular weight of 294.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).