5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid

C13H16N2O5 — CID 26598019

IUPAC5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C[C@H](C)O1
InChIInChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyVWTUGTCIUKZKLA-DTORHVGOSA-N
MW280.28 g/mol
LogP1.91
Rot. Bonds3

About 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid (PubChem CID 26598019) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
PubChem CID26598019
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C[C@H](C)O1
InChIInChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+
InChIKeyVWTUGTCIUKZKLA-DTORHVGOSA-N
XLogP1.91
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.91
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

5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
CID 102933153
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
[6-methyl-4-(4-methyl-3-nitrophenyl)morpholin-2-yl]methanol
CID 102935281
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid (CID 26598019) is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid is C[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C[C@H](C)O1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid?
The InChIKey is VWTUGTCIUKZKLA-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)10-3-4-12(15(18)19)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)/t8-,9+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid?
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 26598019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).