2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid

C18H18N2O7 — CID 152589573

IUPAC2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid
SMILESO=C(OC(CCCO[N+](=O)[O-])Cc1ccccc1C(=O)O)c1cccnc1
InChIInChI=1S/C18H18N2O7/c21-17(22)16-8-2-1-5-13(16)11-15(7-4-10-26-20(24)25)27-18(23)14-6-3-9-19-12-14/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,22)
InChIKeyYVELWAXWSWJNIS-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.54
Rot. Bonds10

About 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid

2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid (PubChem CID 152589573) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid
PubChem CID152589573
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid
SMILESO=C(OC(CCCO[N+](=O)[O-])Cc1ccccc1C(=O)O)c1cccnc1
InChIInChI=1S/C18H18N2O7/c21-17(22)16-8-2-1-5-13(16)11-15(7-4-10-26-20(24)25)27-18(23)14-6-3-9-19-12-14/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,22)
InChIKeyYVELWAXWSWJNIS-UHFFFAOYSA-N
XLogP2.54
TPSA128.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid
CID 67768463
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
tris(nitric acid);pyridine-3-carboxylic acid
CID 71410042
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
triphenyl-[3-[2-(pyridine-3-carbonyloxy)ethoxy]propyl]phosphanium
CID 169012695
[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
CID 137357611
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
CID 11558535
ethyl pyridine-3-carboperoxoate
CID 143721352
[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate
CID 175042843

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid?
The IUPAC name of 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid (CID 152589573) is 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid.
What is the SMILES notation for 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid?
The canonical SMILES for 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid is O=C(OC(CCCO[N+](=O)[O-])Cc1ccccc1C(=O)O)c1cccnc1.
What is the InChIKey of 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid?
The InChIKey is YVELWAXWSWJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c21-17(22)16-8-2-1-5-13(16)11-15(7-4-10-26-20(24)25)27-18(23)14-6-3-9-19-12-14/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H,21,22).
What are the key properties of 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid?
2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid is sourced from PubChem (CID 152589573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).