[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone

C19H20N2O5 — CID 97322036

IUPAC[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H]1CO[C@@H](CO)CN1c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-13-12-26-16(11-22)10-20(13)17-8-7-15(9-18(17)21(24)25)19(23)14-5-3-2-4-6-14/h2-9,13,16,22H,10-12H2,1H3/t13-,16-/m1/s1
InChIKeyMGHWVGAPJSTJII-CZUORRHYSA-N
MW356.38 g/mol
LogP2.41
Rot. Bonds5

About [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone

[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 97322036) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID97322036
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H]1CO[C@@H](CO)CN1c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-13-12-26-16(11-22)10-20(13)17-8-7-15(9-18(17)21(24)25)19(23)14-5-3-2-4-6-14/h2-9,13,16,22H,10-12H2,1H3/t13-,16-/m1/s1
InChIKeyMGHWVGAPJSTJII-CZUORRHYSA-N
XLogP2.41
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.41
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-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
CID 100648196
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81219444
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzamide
CID 82999726
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone (CID 97322036) is [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone is C[C@@H]1CO[C@@H](CO)CN1c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is MGHWVGAPJSTJII-CZUORRHYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13-12-26-16(11-22)10-20(13)17-8-7-15(9-18(17)21(24)25)19(23)14-5-3-2-4-6-14/h2-9,13,16,22H,10-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 356.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 97322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).