2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid

C12H14N2O5 — CID 26597780

IUPAC2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CCC(O)CC1
InChIInChI=1S/C12H14N2O5/c15-9-3-5-13(6-4-9)11-2-1-8(14(18)19)7-10(11)12(16)17/h1-2,7,9,15H,3-6H2,(H,16,17)
InChIKeySQHMGRZMJCGGHA-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.25
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid (PubChem CID 26597780) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
PubChem CID26597780
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N1CCC(O)CC1
InChIInChI=1S/C12H14N2O5/c15-9-3-5-13(6-4-9)11-2-1-8(14(18)19)7-10(11)12(16)17/h1-2,7,9,15H,3-6H2,(H,16,17)
InChIKeySQHMGRZMJCGGHA-UHFFFAOYSA-N
XLogP1.25
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
5-nitro-2-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 60706427
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
N-(4-hydroxycyclohexyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 78767414
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid (CID 26597780) is 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid?
The InChIKey is SQHMGRZMJCGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-9-3-5-13(6-4-9)11-2-1-8(14(18)19)7-10(11)12(16)17/h1-2,7,9,15H,3-6H2,(H,16,17).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid?
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 26597780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).