2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid

C13H16N2O5 — CID 115930742

IUPAC2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
SMILESCN1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O5/c1-14-7-5-9(6-8-14)20-12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyOQZKJZMJRUVUAG-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.77
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid

2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid (PubChem CID 115930742) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
PubChem CID115930742
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
SMILESCN1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O5/c1-14-7-5-9(6-8-14)20-12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyOQZKJZMJRUVUAG-UHFFFAOYSA-N
XLogP1.77
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.77
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'}

Analyze 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid (CID 115930742) is 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid is CN1CCC(Oc2c(C(=O)O)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid?
The InChIKey is OQZKJZMJRUVUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14-7-5-9(6-8-14)20-12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid?
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid is sourced from PubChem (CID 115930742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).