azane;cyanomethyl dihydrogen phosphate

C2H7N2O4P — CID 87510811

IUPACazane;cyanomethyl dihydrogen phosphate
SMILESN.N#CCOP(=O)(O)O
InChIInChI=1S/C2H4NO4P.H3N/c3-1-2-7-8(4,5)6;/h2H2,(H2,4,5,6);1H3
InChIKeyGEABFIPLDFEPJC-UHFFFAOYSA-N
MW154.06 g/mol
LogP-0.22
Rot. Bonds2

About azane;cyanomethyl dihydrogen phosphate

azane;cyanomethyl dihydrogen phosphate (PubChem CID 87510811) has the molecular formula C2H7N2O4P and a molecular weight of 154.06 g/mol. Its IUPAC name is azane;cyanomethyl dihydrogen phosphate.

Molecular Properties

Compound Nameazane;cyanomethyl dihydrogen phosphate
PubChem CID87510811
Molecular FormulaC2H7N2O4P
Molecular Weight154.06 g/mol
Exact Mass154.01
IUPAC Nameazane;cyanomethyl dihydrogen phosphate
SMILESN.N#CCOP(=O)(O)O
InChIInChI=1S/C2H4NO4P.H3N/c3-1-2-7-8(4,5)6;/h2H2,(H2,4,5,6);1H3
InChIKeyGEABFIPLDFEPJC-UHFFFAOYSA-N
XLogP-0.22
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.06
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;cyanomethyl dihydrogen phosphate?
The IUPAC name of azane;cyanomethyl dihydrogen phosphate (CID 87510811) is azane;cyanomethyl dihydrogen phosphate.
What is the SMILES notation for azane;cyanomethyl dihydrogen phosphate?
The canonical SMILES for azane;cyanomethyl dihydrogen phosphate is N.N#CCOP(=O)(O)O.
What is the InChIKey of azane;cyanomethyl dihydrogen phosphate?
The InChIKey is GEABFIPLDFEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO4P.H3N/c3-1-2-7-8(4,5)6;/h2H2,(H2,4,5,6);1H3.
What are the key properties of azane;cyanomethyl dihydrogen phosphate?
azane;cyanomethyl dihydrogen phosphate has a molecular weight of 154.06 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;cyanomethyl dihydrogen phosphate is sourced from PubChem (CID 87510811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).