1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate

C6H12NO4P — CID 54527687

IUPAC1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C2CCCCN21
InChIInChI=1S/C6H12NO4P/c8-12(9,10)11-6-5-3-1-2-4-7(5)6/h5-6H,1-4H2,(H2,8,9,10)
InChIKeyYUGMGKHLFJSNRN-UHFFFAOYSA-N
MW193.14 g/mol
LogP0.29
Rot. Bonds2

About 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate

1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate (PubChem CID 54527687) has the molecular formula C6H12NO4P and a molecular weight of 193.14 g/mol. Its IUPAC name is 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate
PubChem CID54527687
Molecular FormulaC6H12NO4P
Molecular Weight193.14 g/mol
Exact Mass193.05
IUPAC Name1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1C2CCCCN21
InChIInChI=1S/C6H12NO4P/c8-12(9,10)11-6-5-3-1-2-4-7(5)6/h5-6H,1-4H2,(H2,8,9,10)
InChIKeyYUGMGKHLFJSNRN-UHFFFAOYSA-N
XLogP0.29
TPSA69.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate?
The IUPAC name of 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate (CID 54527687) is 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate.
What is the SMILES notation for 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate?
The canonical SMILES for 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate is O=P(O)(O)OC1C2CCCCN21.
What is the InChIKey of 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate?
The InChIKey is YUGMGKHLFJSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO4P/c8-12(9,10)11-6-5-3-1-2-4-7(5)6/h5-6H,1-4H2,(H2,8,9,10).
What are the key properties of 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate?
1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate has a molecular weight of 193.14 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate is sourced from PubChem (CID 54527687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).