3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid

C16H20N2O5 — CID 120550849

IUPAC3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
SMILESCCCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H20N2O5/c1-2-4-11-5-3-6-17(10-11)15(19)12-7-13(16(20)21)9-14(8-12)18(22)23/h7-9,11H,2-6,10H2,1H3,(H,20,21)
InChIKeyXHJYOAUXUMQWEX-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.95
Rot. Bonds5

About 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid

3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid (PubChem CID 120550849) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
PubChem CID120550849
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
SMILESCCCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H20N2O5/c1-2-4-11-5-3-6-17(10-11)15(19)12-7-13(16(20)21)9-14(8-12)18(22)23/h7-9,11H,2-6,10H2,1H3,(H,20,21)
InChIKeyXHJYOAUXUMQWEX-UHFFFAOYSA-N
XLogP2.95
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.95
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'}

Analyze 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic 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

3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119184809
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183712
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(4-fluorophenyl)-(3-propylpiperidin-1-yl)methanone
CID 23552315
4-(3-propylpiperidine-1-carbonyl)benzamide
CID 119163399
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid (CID 120550849) is 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid is CCCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is XHJYOAUXUMQWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-4-11-5-3-6-17(10-11)15(19)12-7-13(16(20)21)9-14(8-12)18(22)23/h7-9,11H,2-6,10H2,1H3,(H,20,21).
What are the key properties of 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid?
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 320.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 120550849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).