cyanomethyl dihydrogen phosphate

C2H4NO4P — CID 19077309

IUPACcyanomethyl dihydrogen phosphate
SMILESN#CCOP(=O)(O)O
InChIInChI=1S/C2H4NO4P/c3-1-2-7-8(4,5)6/h2H2,(H2,4,5,6)
InChIKeyVAARWAQHHDYTPC-UHFFFAOYSA-N
MW137.03 g/mol
LogP-0.38
Rot. Bonds2

About cyanomethyl dihydrogen phosphate

cyanomethyl dihydrogen phosphate (PubChem CID 19077309) has the molecular formula C2H4NO4P and a molecular weight of 137.03 g/mol. Its IUPAC name is cyanomethyl dihydrogen phosphate.

Molecular Properties

Compound Namecyanomethyl dihydrogen phosphate
PubChem CID19077309
Molecular FormulaC2H4NO4P
Molecular Weight137.03 g/mol
Exact Mass136.99
IUPAC Namecyanomethyl dihydrogen phosphate
SMILESN#CCOP(=O)(O)O
InChIInChI=1S/C2H4NO4P/c3-1-2-7-8(4,5)6/h2H2,(H2,4,5,6)
InChIKeyVAARWAQHHDYTPC-UHFFFAOYSA-N
XLogP-0.38
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.03
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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?
The IUPAC name of cyanomethyl dihydrogen phosphate (CID 19077309) is cyanomethyl dihydrogen phosphate.
What is the SMILES notation for cyanomethyl dihydrogen phosphate?
The canonical SMILES for cyanomethyl dihydrogen phosphate is N#CCOP(=O)(O)O.
What is the InChIKey of cyanomethyl dihydrogen phosphate?
The InChIKey is VAARWAQHHDYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO4P/c3-1-2-7-8(4,5)6/h2H2,(H2,4,5,6).
What are the key properties of cyanomethyl dihydrogen phosphate?
cyanomethyl dihydrogen phosphate has a molecular weight of 137.03 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl dihydrogen phosphate is sourced from PubChem (CID 19077309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).