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

C15H12N2O7 — CID 67768463

IUPAC3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(OC(=O)c2cccnc2)O[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O7/c18-14(19)11-4-1-3-10(7-11)8-13(24-17(21)22)23-15(20)12-5-2-6-16-9-12/h1-7,9,13H,8H2,(H,18,19)
InChIKeyBPGCDKUHMXTXHW-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.71
Rot. Bonds7

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

3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid (PubChem CID 67768463) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid
PubChem CID67768463
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(OC(=O)c2cccnc2)O[N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O7/c18-14(19)11-4-1-3-10(7-11)8-13(24-17(21)22)23-15(20)12-5-2-6-16-9-12/h1-7,9,13H,8H2,(H,18,19)
InChIKeyBPGCDKUHMXTXHW-UHFFFAOYSA-N
XLogP1.71
TPSA128.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

tris(nitric acid);pyridine-3-carboxylic acid
CID 71410042
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
2-[5-nitrooxy-2-(pyridine-3-carbonyloxy)pentyl]benzoic acid
CID 152589573
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
3-(2-nitroethyl)benzoic acid
CID 55250732
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid?
The IUPAC name of 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid (CID 67768463) is 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid?
The canonical SMILES for 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid is O=C(O)c1cccc(CC(OC(=O)c2cccnc2)O[N+](=O)[O-])c1.
What is the InChIKey of 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid?
The InChIKey is BPGCDKUHMXTXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c18-14(19)11-4-1-3-10(7-11)8-13(24-17(21)22)23-15(20)12-5-2-6-16-9-12/h1-7,9,13H,8H2,(H,18,19).
What are the key properties of 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid?
3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid has a molecular weight of 332.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitrooxy-2-(pyridine-3-carbonyloxy)ethyl]benzoic acid is sourced from PubChem (CID 67768463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).