5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid

C15H20N2O4 — CID 83046618

IUPAC5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
SMILESCCCC1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-2-5-11-6-3-4-9-16(11)14-8-7-12(17(20)21)10-13(14)15(18)19/h7-8,10-11H,2-6,9H2,1H3,(H,18,19)
InChIKeyMGDYBFNOSDQMTQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.45
Rot. Bonds5

About 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid

5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid (PubChem CID 83046618) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
PubChem CID83046618
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
SMILESCCCC1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-2-5-11-6-3-4-9-16(11)14-8-7-12(17(20)21)10-13(14)15(18)19/h7-8,10-11H,2-6,9H2,1H3,(H,18,19)
InChIKeyMGDYBFNOSDQMTQ-UHFFFAOYSA-N
XLogP3.45
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.45
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

1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 115932561
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
CID 62514460
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
CID 62590506
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid (CID 83046618) is 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid is CCCC1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The InChIKey is MGDYBFNOSDQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-5-11-6-3-4-9-16(11)14-8-7-12(17(20)21)10-13(14)15(18)19/h7-8,10-11H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 83046618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).