2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium

C14H15N2O5P — CID 118583166

IUPAC2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium
SMILESCCOP(=O)(c1ccccc1)c1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C14H15N2O5P/c1-3-21-22(20,13-7-5-4-6-8-13)14-10-12(16(18)19)9-11(2)15(14)17/h4-10H,3H2,1-2H3
InChIKeyVDBYRIWVGLWRDM-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.80
Rot. Bonds5

About 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium

2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium (PubChem CID 118583166) has the molecular formula C14H15N2O5P and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium
PubChem CID118583166
Molecular FormulaC14H15N2O5P
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium
SMILESCCOP(=O)(c1ccccc1)c1cc([N+](=O)[O-])cc(C)[n+]1[O-]
InChIInChI=1S/C14H15N2O5P/c1-3-21-22(20,13-7-5-4-6-8-13)14-10-12(16(18)19)9-11(2)15(14)17/h4-10H,3H2,1-2H3
InChIKeyVDBYRIWVGLWRDM-UHFFFAOYSA-N
XLogP1.80
TPSA96.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium (CID 118583166) is 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium is CCOP(=O)(c1ccccc1)c1cc([N+](=O)[O-])cc(C)[n+]1[O-].
What is the InChIKey of 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is VDBYRIWVGLWRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O5P/c1-3-21-22(20,13-7-5-4-6-8-13)14-10-12(16(18)19)9-11(2)15(14)17/h4-10H,3H2,1-2H3.
What are the key properties of 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium?
2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 322.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 118583166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).