cyanomethyl dihydrogen phosphate;phosphoric acid

C2H7NO8P2 — CID 22617442

IUPACcyanomethyl dihydrogen phosphate;phosphoric acid
SMILESN#CCOP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4NO4P.H3O4P/c3-1-2-7-8(4,5)6;1-5(2,3)4/h2H2,(H2,4,5,6);(H3,1,2,3,4)
InChIKeyNCGLSVOIECHAMZ-UHFFFAOYSA-N
MW235.02 g/mol
LogP-1.31
Rot. Bonds2

About cyanomethyl dihydrogen phosphate;phosphoric acid

cyanomethyl dihydrogen phosphate;phosphoric acid (PubChem CID 22617442) has the molecular formula C2H7NO8P2 and a molecular weight of 235.02 g/mol. Its IUPAC name is cyanomethyl dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namecyanomethyl dihydrogen phosphate;phosphoric acid
PubChem CID22617442
Molecular FormulaC2H7NO8P2
Molecular Weight235.02 g/mol
Exact Mass234.96
IUPAC Namecyanomethyl dihydrogen phosphate;phosphoric acid
SMILESN#CCOP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C2H4NO4P.H3O4P/c3-1-2-7-8(4,5)6;1-5(2,3)4/h2H2,(H2,4,5,6);(H3,1,2,3,4)
InChIKeyNCGLSVOIECHAMZ-UHFFFAOYSA-N
XLogP-1.31
TPSA168.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.02
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
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 cyanomethyl dihydrogen phosphate;phosphoric acid?
The IUPAC name of cyanomethyl dihydrogen phosphate;phosphoric acid (CID 22617442) is cyanomethyl dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for cyanomethyl dihydrogen phosphate;phosphoric acid?
The canonical SMILES for cyanomethyl dihydrogen phosphate;phosphoric acid is N#CCOP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of cyanomethyl dihydrogen phosphate;phosphoric acid?
The InChIKey is NCGLSVOIECHAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO4P.H3O4P/c3-1-2-7-8(4,5)6;1-5(2,3)4/h2H2,(H2,4,5,6);(H3,1,2,3,4).
What are the key properties of cyanomethyl dihydrogen phosphate;phosphoric acid?
cyanomethyl dihydrogen phosphate;phosphoric acid has a molecular weight of 235.02 g/mol, XLogP of -1.31, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 22617442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).