2-[diethoxy(phosphoroso)methyl]pyrazine

C9H13N2O3P — CID 91273647

IUPAC2-[diethoxy(phosphoroso)methyl]pyrazine
SMILESCCOC(OCC)(P=O)c1cnccn1
InChIInChI=1S/C9H13N2O3P/c1-3-13-9(15-12,14-4-2)8-7-10-5-6-11-8/h5-7H,3-4H2,1-2H3
InChIKeyBYEVCHSPOORKON-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.95
Rot. Bonds6

About 2-[diethoxy(phosphoroso)methyl]pyrazine

2-[diethoxy(phosphoroso)methyl]pyrazine (PubChem CID 91273647) has the molecular formula C9H13N2O3P and a molecular weight of 228.19 g/mol. Its IUPAC name is 2-[diethoxy(phosphoroso)methyl]pyrazine.

Molecular Properties

Compound Name2-[diethoxy(phosphoroso)methyl]pyrazine
PubChem CID91273647
Molecular FormulaC9H13N2O3P
Molecular Weight228.19 g/mol
Exact Mass228.07
IUPAC Name2-[diethoxy(phosphoroso)methyl]pyrazine
SMILESCCOC(OCC)(P=O)c1cnccn1
InChIInChI=1S/C9H13N2O3P/c1-3-13-9(15-12,14-4-2)8-7-10-5-6-11-8/h5-7H,3-4H2,1-2H3
InChIKeyBYEVCHSPOORKON-UHFFFAOYSA-N
XLogP1.95
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxy(phosphoroso)methyl]pyrazine?
The IUPAC name of 2-[diethoxy(phosphoroso)methyl]pyrazine (CID 91273647) is 2-[diethoxy(phosphoroso)methyl]pyrazine.
What is the SMILES notation for 2-[diethoxy(phosphoroso)methyl]pyrazine?
The canonical SMILES for 2-[diethoxy(phosphoroso)methyl]pyrazine is CCOC(OCC)(P=O)c1cnccn1.
What is the InChIKey of 2-[diethoxy(phosphoroso)methyl]pyrazine?
The InChIKey is BYEVCHSPOORKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O3P/c1-3-13-9(15-12,14-4-2)8-7-10-5-6-11-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxy(phosphoroso)methyl]pyrazine?
2-[diethoxy(phosphoroso)methyl]pyrazine has a molecular weight of 228.19 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxy(phosphoroso)methyl]pyrazine is sourced from PubChem (CID 91273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).