2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid

C13H15FN2O4 — CID 104699506

IUPAC2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN2O4/c1-8-2-4-15(5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyVGVPLZCAFHPFQK-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.67
Rot. Bonds3

About 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid

2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid (PubChem CID 104699506) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
PubChem CID104699506
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15FN2O4/c1-8-2-4-15(5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyVGVPLZCAFHPFQK-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
CID 114678900
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid (CID 104699506) is 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid is CC1CCN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid?
The InChIKey is VGVPLZCAFHPFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8-2-4-15(5-3-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid?
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid has a molecular weight of 282.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 104699506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).