2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid

C11H11FN2O5 — CID 104699515

IUPAC2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11FN2O5/c12-8-6-10(14(17)18)9(5-7(8)11(15)16)13-1-3-19-4-2-13/h5-6H,1-4H2,(H,15,16)
InChIKeyXBSUNPZTQZNDDP-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.27
Rot. Bonds3

About 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid

2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid (PubChem CID 104699515) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
PubChem CID104699515
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11FN2O5/c12-8-6-10(14(17)18)9(5-7(8)11(15)16)13-1-3-19-4-2-13/h5-6H,1-4H2,(H,15,16)
InChIKeyXBSUNPZTQZNDDP-UHFFFAOYSA-N
XLogP1.27
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.27
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

4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2877297
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid (CID 104699515) is 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid is O=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid?
The InChIKey is XBSUNPZTQZNDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c12-8-6-10(14(17)18)9(5-7(8)11(15)16)13-1-3-19-4-2-13/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid?
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid has a molecular weight of 270.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid is sourced from PubChem (CID 104699515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).