[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone

C19H20N2O5 — CID 97248149

IUPAC[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c22-10-8-16-13-26-11-9-20(16)17-7-6-15(12-18(17)21(24)25)19(23)14-4-2-1-3-5-14/h1-7,12,16,22H,8-11,13H2/t16-/m0/s1
InChIKeyLCGFCLHNXRCMMA-INIZCTEOSA-N
MW356.38 g/mol
LogP2.41
Rot. Bonds6

About [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone

[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 97248149) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID97248149
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c22-10-8-16-13-26-11-9-20(16)17-7-6-15(12-18(17)21(24)25)19(23)14-4-2-1-3-5-14/h1-7,12,16,22H,8-11,13H2/t16-/m0/s1
InChIKeyLCGFCLHNXRCMMA-INIZCTEOSA-N
XLogP2.41
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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

N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 97248157
4-[(3R)-3-benzylmorpholin-4-yl]-N-methyl-3-nitrobenzamide
CID 97221905
[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
CID 100648196
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
2-[4-(2-ethylphenyl)morpholin-3-yl]ethanol
CID 117009287
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
(1R)-1-[4-(3-ethylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 63370957

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone (CID 97248149) is [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCOC[C@@H]2CCO)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is LCGFCLHNXRCMMA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-10-8-16-13-26-11-9-20(16)17-7-6-15(12-18(17)21(24)25)19(23)14-4-2-1-3-5-14/h1-7,12,16,22H,8-11,13H2/t16-/m0/s1.
What are the key properties of [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone?
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 356.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 97248149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).