2-diazoethyl methyl hydrogen phosphate

C3H7N2O4P — CID 140513857

IUPAC2-diazoethyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCC=[N+]=[N-]
InChIInChI=1S/C3H7N2O4P/c1-8-10(6,7)9-3-2-5-4/h2H,3H2,1H3,(H,6,7)
InChIKeyLSCYQUOVKVBKPW-UHFFFAOYSA-N
MW166.07 g/mol
LogP0.05
Rot. Bonds4

About 2-diazoethyl methyl hydrogen phosphate

2-diazoethyl methyl hydrogen phosphate (PubChem CID 140513857) has the molecular formula C3H7N2O4P and a molecular weight of 166.07 g/mol. Its IUPAC name is 2-diazoethyl methyl hydrogen phosphate.

Molecular Properties

Compound Name2-diazoethyl methyl hydrogen phosphate
PubChem CID140513857
Molecular FormulaC3H7N2O4P
Molecular Weight166.07 g/mol
Exact Mass166.01
IUPAC Name2-diazoethyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCC=[N+]=[N-]
InChIInChI=1S/C3H7N2O4P/c1-8-10(6,7)9-3-2-5-4/h2H,3H2,1H3,(H,6,7)
InChIKeyLSCYQUOVKVBKPW-UHFFFAOYSA-N
XLogP0.05
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.07
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Diazoethyl phosphono hydrogen phosphate
CID 88306732
Hydroxy-(2-methoxyiminoethoxy)-oxophosphanium
CID 88631687

Frequently Asked Questions

What is the IUPAC name of 2-diazoethyl methyl hydrogen phosphate?
The IUPAC name of 2-diazoethyl methyl hydrogen phosphate (CID 140513857) is 2-diazoethyl methyl hydrogen phosphate.
What is the SMILES notation for 2-diazoethyl methyl hydrogen phosphate?
The canonical SMILES for 2-diazoethyl methyl hydrogen phosphate is COP(=O)(O)OCC=[N+]=[N-].
What is the InChIKey of 2-diazoethyl methyl hydrogen phosphate?
The InChIKey is LSCYQUOVKVBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N2O4P/c1-8-10(6,7)9-3-2-5-4/h2H,3H2,1H3,(H,6,7).
What are the key properties of 2-diazoethyl methyl hydrogen phosphate?
2-diazoethyl methyl hydrogen phosphate has a molecular weight of 166.07 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazoethyl methyl hydrogen phosphate is sourced from PubChem (CID 140513857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).