3-nitro-2,6-di(piperidin-1-yl)benzoic acid

C17H23N3O4 — CID 2803829

IUPAC3-nitro-2,6-di(piperidin-1-yl)benzoic acid
SMILESO=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C17H23N3O4/c21-17(22)15-13(18-9-3-1-4-10-18)7-8-14(20(23)24)16(15)19-11-5-2-6-12-19/h7-8H,1-6,9-12H2,(H,21,22)
InChIKeySKTHCPBVBGSUEW-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.27
Rot. Bonds4

About 3-nitro-2,6-di(piperidin-1-yl)benzoic acid

3-nitro-2,6-di(piperidin-1-yl)benzoic acid (PubChem CID 2803829) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-nitro-2,6-di(piperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2,6-di(piperidin-1-yl)benzoic acid
PubChem CID2803829
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-nitro-2,6-di(piperidin-1-yl)benzoic acid
SMILESO=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C17H23N3O4/c21-17(22)15-13(18-9-3-1-4-10-18)7-8-14(20(23)24)16(15)19-11-5-2-6-12-19/h7-8H,1-6,9-12H2,(H,21,22)
InChIKeySKTHCPBVBGSUEW-UHFFFAOYSA-N
XLogP3.27
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-nitro-4-piperidin-1-ylanthracene-9,10-dione
CID 2846999

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2,6-di(piperidin-1-yl)benzoic acid?
The IUPAC name of 3-nitro-2,6-di(piperidin-1-yl)benzoic acid (CID 2803829) is 3-nitro-2,6-di(piperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-nitro-2,6-di(piperidin-1-yl)benzoic acid?
The canonical SMILES for 3-nitro-2,6-di(piperidin-1-yl)benzoic acid is O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1.
What is the InChIKey of 3-nitro-2,6-di(piperidin-1-yl)benzoic acid?
The InChIKey is SKTHCPBVBGSUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-17(22)15-13(18-9-3-1-4-10-18)7-8-14(20(23)24)16(15)19-11-5-2-6-12-19/h7-8H,1-6,9-12H2,(H,21,22).
What are the key properties of 3-nitro-2,6-di(piperidin-1-yl)benzoic acid?
3-nitro-2,6-di(piperidin-1-yl)benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,6-di(piperidin-1-yl)benzoic acid is sourced from PubChem (CID 2803829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).