pyridin-1-ium-1-ylmethyl 3-nitrobenzoate

C13H11N2O4+ — CID 20560529

IUPACpyridin-1-ium-1-ylmethyl 3-nitrobenzoate
SMILESO=C(OC[n+]1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N2O4/c16-13(19-10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18/h1-9H,10H2/q+1
InChIKeyBVLSFAHTNDDRNK-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.70
Rot. Bonds4

About pyridin-1-ium-1-ylmethyl 3-nitrobenzoate

pyridin-1-ium-1-ylmethyl 3-nitrobenzoate (PubChem CID 20560529) has the molecular formula C13H11N2O4+ and a molecular weight of 259.24 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl 3-nitrobenzoate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl 3-nitrobenzoate
PubChem CID20560529
Molecular FormulaC13H11N2O4+
Molecular Weight259.24 g/mol
Exact Mass259.07
IUPAC Namepyridin-1-ium-1-ylmethyl 3-nitrobenzoate
SMILESO=C(OC[n+]1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N2O4/c16-13(19-10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18/h1-9H,10H2/q+1
InChIKeyBVLSFAHTNDDRNK-UHFFFAOYSA-N
XLogP1.70
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzamidomethyl 3-nitrobenzoate
CID 4614557
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
3-methylbutyl 3-nitrobenzoate
CID 14027693
ethane;methyl 3-nitrobenzoate
CID 166455377
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
formyl 3-nitrobenzoate
CID 151361935
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl 3-nitrobenzoate?
The IUPAC name of pyridin-1-ium-1-ylmethyl 3-nitrobenzoate (CID 20560529) is pyridin-1-ium-1-ylmethyl 3-nitrobenzoate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl 3-nitrobenzoate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl 3-nitrobenzoate is O=C(OC[n+]1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of pyridin-1-ium-1-ylmethyl 3-nitrobenzoate?
The InChIKey is BVLSFAHTNDDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O4/c16-13(19-10-14-7-2-1-3-8-14)11-5-4-6-12(9-11)15(17)18/h1-9H,10H2/q+1.
What are the key properties of pyridin-1-ium-1-ylmethyl 3-nitrobenzoate?
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate has a molecular weight of 259.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl 3-nitrobenzoate is sourced from PubChem (CID 20560529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).