4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid

C15H20N2O5 — CID 158404682

IUPAC4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCCCN1CCCCC1
InChIInChI=1S/C15H20N2O5/c18-15(19)13-6-5-12(17(20)21)11-14(13)22-10-4-9-16-7-2-1-3-8-16/h5-6,11H,1-4,7-10H2,(H,18,19)
InChIKeyCAUKJAVZPXIAHJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.55
Rot. Bonds7

About 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid

4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid (PubChem CID 158404682) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
PubChem CID158404682
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCCCN1CCCCC1
InChIInChI=1S/C15H20N2O5/c18-15(19)13-6-5-12(17(20)21)11-14(13)22-10-4-9-16-7-2-1-3-8-16/h5-6,11H,1-4,7-10H2,(H,18,19)
InChIKeyCAUKJAVZPXIAHJ-UHFFFAOYSA-N
XLogP2.55
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
CID 170219322
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 86098568
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid?
The IUPAC name of 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid (CID 158404682) is 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid?
The canonical SMILES for 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1OCCCN1CCCCC1.
What is the InChIKey of 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid?
The InChIKey is CAUKJAVZPXIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c18-15(19)13-6-5-12(17(20)21)11-14(13)22-10-4-9-16-7-2-1-3-8-16/h5-6,11H,1-4,7-10H2,(H,18,19).
What are the key properties of 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid?
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 158404682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).