5-morpholin-4-yl-2,4-dinitrobenzoic acid

C11H11N3O7 — CID 141481199

IUPAC5-morpholin-4-yl-2,4-dinitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7/c15-11(16)7-5-9(12-1-3-21-4-2-12)10(14(19)20)6-8(7)13(17)18/h5-6H,1-4H2,(H,15,16)
InChIKeyGDDLDLWSBJTSNF-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.04
Rot. Bonds4

About 5-morpholin-4-yl-2,4-dinitrobenzoic acid

5-morpholin-4-yl-2,4-dinitrobenzoic acid (PubChem CID 141481199) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is 5-morpholin-4-yl-2,4-dinitrobenzoic acid.

Molecular Properties

Compound Name5-morpholin-4-yl-2,4-dinitrobenzoic acid
PubChem CID141481199
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name5-morpholin-4-yl-2,4-dinitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7/c15-11(16)7-5-9(12-1-3-21-4-2-12)10(14(19)20)6-8(7)13(17)18/h5-6H,1-4H2,(H,15,16)
InChIKeyGDDLDLWSBJTSNF-UHFFFAOYSA-N
XLogP1.04
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
CID 11463094
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate
CID 155536771
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500

Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-2,4-dinitrobenzoic acid?
The IUPAC name of 5-morpholin-4-yl-2,4-dinitrobenzoic acid (CID 141481199) is 5-morpholin-4-yl-2,4-dinitrobenzoic acid.
What is the SMILES notation for 5-morpholin-4-yl-2,4-dinitrobenzoic acid?
The canonical SMILES for 5-morpholin-4-yl-2,4-dinitrobenzoic acid is O=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-morpholin-4-yl-2,4-dinitrobenzoic acid?
The InChIKey is GDDLDLWSBJTSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7/c15-11(16)7-5-9(12-1-3-21-4-2-12)10(14(19)20)6-8(7)13(17)18/h5-6H,1-4H2,(H,15,16).
What are the key properties of 5-morpholin-4-yl-2,4-dinitrobenzoic acid?
5-morpholin-4-yl-2,4-dinitrobenzoic acid has a molecular weight of 297.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-2,4-dinitrobenzoic acid is sourced from PubChem (CID 141481199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).