5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid

C13H16N2O6 — CID 102933153

IUPAC5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)9-2-3-12(15(19)20)11(4-9)13(17)18/h2-4,8,10,16H,5-7H2,1H3,(H,17,18)
InChIKeyLVSPEVPMOHBDHT-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.88
Rot. Bonds4

About 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid

5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid (PubChem CID 102933153) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
PubChem CID102933153
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)9-2-3-12(15(19)20)11(4-9)13(17)18/h2-4,8,10,16H,5-7H2,1H3,(H,17,18)
InChIKeyLVSPEVPMOHBDHT-UHFFFAOYSA-N
XLogP0.88
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
[6-methyl-4-(4-methyl-3-nitrophenyl)morpholin-2-yl]methanol
CID 102935281
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
[6-methyl-4-(5-methyl-2-nitrophenyl)morpholin-2-yl]methanol
CID 102935110
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
CID 107076739
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pyridine-2-carboxylic acid
CID 102933160
[4-(6-chloro-3-nitro-2-pyridinyl)-6-methylmorpholin-2-yl]methanol
CID 102933958
1-[4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]phenyl]ethanone
CID 102933196
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid (CID 102933153) is 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid is CC1CN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC(CO)O1.
What is the InChIKey of 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid?
The InChIKey is LVSPEVPMOHBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8-5-14(6-10(7-16)21-8)9-2-3-12(15(19)20)11(4-9)13(17)18/h2-4,8,10,16H,5-7H2,1H3,(H,17,18).
What are the key properties of 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid?
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 102933153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).