2-diethylphosphoryloxy-3-nitropyridine

C9H13N2O4P — CID 174606187

IUPAC2-diethylphosphoryloxy-3-nitropyridine
SMILESCCP(=O)(CC)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N2O4P/c1-3-16(14,4-2)15-9-8(11(12)13)6-5-7-10-9/h5-7H,3-4H2,1-2H3
InChIKeyCONORQYZSJKCAZ-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.69
Rot. Bonds5

About 2-diethylphosphoryloxy-3-nitropyridine

2-diethylphosphoryloxy-3-nitropyridine (PubChem CID 174606187) has the molecular formula C9H13N2O4P and a molecular weight of 244.19 g/mol. Its IUPAC name is 2-diethylphosphoryloxy-3-nitropyridine.

Molecular Properties

Compound Name2-diethylphosphoryloxy-3-nitropyridine
PubChem CID174606187
Molecular FormulaC9H13N2O4P
Molecular Weight244.19 g/mol
Exact Mass244.06
IUPAC Name2-diethylphosphoryloxy-3-nitropyridine
SMILESCCP(=O)(CC)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N2O4P/c1-3-16(14,4-2)15-9-8(11(12)13)6-5-7-10-9/h5-7H,3-4H2,1-2H3
InChIKeyCONORQYZSJKCAZ-UHFFFAOYSA-N
XLogP2.69
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphoryloxy-3-nitropyridine?
The IUPAC name of 2-diethylphosphoryloxy-3-nitropyridine (CID 174606187) is 2-diethylphosphoryloxy-3-nitropyridine.
What is the SMILES notation for 2-diethylphosphoryloxy-3-nitropyridine?
The canonical SMILES for 2-diethylphosphoryloxy-3-nitropyridine is CCP(=O)(CC)Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-diethylphosphoryloxy-3-nitropyridine?
The InChIKey is CONORQYZSJKCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O4P/c1-3-16(14,4-2)15-9-8(11(12)13)6-5-7-10-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-diethylphosphoryloxy-3-nitropyridine?
2-diethylphosphoryloxy-3-nitropyridine has a molecular weight of 244.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylphosphoryloxy-3-nitropyridine is sourced from PubChem (CID 174606187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).