3-morpholin-3-yl-2-nitrobenzoic acid

C11H12N2O5 — CID 174727620

IUPAC3-morpholin-3-yl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(C2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c14-11(15)8-3-1-2-7(10(8)13(16)17)9-6-18-5-4-12-9/h1-3,9,12H,4-6H2,(H,14,15)
InChIKeyRIYUCDUBLAIWMY-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.95
Rot. Bonds3

About 3-morpholin-3-yl-2-nitrobenzoic acid

3-morpholin-3-yl-2-nitrobenzoic acid (PubChem CID 174727620) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-morpholin-3-yl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-morpholin-3-yl-2-nitrobenzoic acid
PubChem CID174727620
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-morpholin-3-yl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(C2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c14-11(15)8-3-1-2-7(10(8)13(16)17)9-6-18-5-4-12-9/h1-3,9,12H,4-6H2,(H,14,15)
InChIKeyRIYUCDUBLAIWMY-UHFFFAOYSA-N
XLogP0.95
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

2-methoxy-3-morpholin-3-ylbenzoic acid
CID 175436476
(3S)-3-(2-nitrophenyl)morpholine
CID 97291213
3-(2-nitrophenyl)morpholine
CID 69296490
3-methyl-6-[(3R)-morpholin-3-yl]-2-nitrophenol
CID 171259722
3-(2-fluoro-3-nitrophenyl)morpholine
CID 130041591
2-amino-3-morpholin-3-ylbenzamide
CID 18403948
5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid
CID 131436603
3-fluoro-2-morpholin-3-ylbenzoic acid
CID 154430314
3-morpholin-2-yl-2-nitrobenzoic acid
CID 174973424
2-morpholin-3-ylphenol
CID 55294349
(3S)-3-(5-chloro-2-nitrophenyl)morpholine
CID 131335857
2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile
CID 131498186

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-3-yl-2-nitrobenzoic acid?
The IUPAC name of 3-morpholin-3-yl-2-nitrobenzoic acid (CID 174727620) is 3-morpholin-3-yl-2-nitrobenzoic acid.
What is the SMILES notation for 3-morpholin-3-yl-2-nitrobenzoic acid?
The canonical SMILES for 3-morpholin-3-yl-2-nitrobenzoic acid is O=C(O)c1cccc(C2COCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-morpholin-3-yl-2-nitrobenzoic acid?
The InChIKey is RIYUCDUBLAIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-11(15)8-3-1-2-7(10(8)13(16)17)9-6-18-5-4-12-9/h1-3,9,12H,4-6H2,(H,14,15).
What are the key properties of 3-morpholin-3-yl-2-nitrobenzoic acid?
3-morpholin-3-yl-2-nitrobenzoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-3-yl-2-nitrobenzoic acid is sourced from PubChem (CID 174727620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).