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

C15H20N2O4 — CID 115932561

IUPAC3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
SMILESCCCC1CCCCN1c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-6-11-7-3-4-10-16(11)14-12(15(18)19)8-5-9-13(14)17(20)21/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,18,19)
InChIKeyFWSGUNTXFUGGNB-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.45
Rot. Bonds5

About 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid

3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid (PubChem CID 115932561) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
PubChem CID115932561
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
SMILESCCCC1CCCCN1c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-6-11-7-3-4-10-16(11)14-12(15(18)19)8-5-9-13(14)17(20)21/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,18,19)
InChIKeyFWSGUNTXFUGGNB-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

5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 83046618
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-nitrobenzoic acid
CID 102781621
2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 104690126
1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
(5-chloro-2-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053352
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid (CID 115932561) is 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid is CCCC1CCCCN1c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
The InChIKey is FWSGUNTXFUGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-6-11-7-3-4-10-16(11)14-12(15(18)19)8-5-9-13(14)17(20)21/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,18,19).
What are the key properties of 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid?
3-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 3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 115932561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).