[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone

C13H16N2O5 — CID 99695566

IUPAC[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESC[C@@H]1OCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)[C@@H]1C
InChIInChI=1S/C13H16N2O5/c1-8-9(2)20-6-5-14(8)13(17)10-3-4-11(15(18)19)12(16)7-10/h3-4,7-9,16H,5-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyNFQCJWCIVXGNQD-BDAKNGLRSA-N
MW280.28 g/mol
LogP1.55
Rot. Bonds2

About [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone

[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone (PubChem CID 99695566) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
PubChem CID99695566
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESC[C@@H]1OCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)[C@@H]1C
InChIInChI=1S/C13H16N2O5/c1-8-9(2)20-6-5-14(8)13(17)10-3-4-11(15(18)19)12(16)7-10/h3-4,7-9,16H,5-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyNFQCJWCIVXGNQD-BDAKNGLRSA-N
XLogP1.55
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.55
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

(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103280777
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
(2,3-dimethylmorpholin-4-yl)-(4-fluorophenyl)methanone
CID 110727735
(2,3-dimethylmorpholin-4-yl)-(4-propan-2-ylphenyl)methanone
CID 110727739
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
N-[4-(2,3-dimethylmorpholine-4-carbonyl)phenyl]acetamide
CID 110744443
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone (CID 99695566) is [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone is C[C@@H]1OCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)[C@@H]1C.
What is the InChIKey of [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The InChIKey is NFQCJWCIVXGNQD-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-9(2)20-6-5-14(8)13(17)10-3-4-11(15(18)19)12(16)7-10/h3-4,7-9,16H,5-6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone?
[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone has a molecular weight of 280.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 99695566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).