1-cyanopropan-2-yl dihydrogen phosphate

C4H8NO4P — CID 90768686

IUPAC1-cyanopropan-2-yl dihydrogen phosphate
SMILESCC(CC#N)OP(=O)(O)O
InChIInChI=1S/C4H8NO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2H2,1H3,(H2,6,7,8)
InChIKeyXUAUYJXOSVJVIW-UHFFFAOYSA-N
MW165.08 g/mol
LogP0.40
Rot. Bonds3

About 1-cyanopropan-2-yl dihydrogen phosphate

1-cyanopropan-2-yl dihydrogen phosphate (PubChem CID 90768686) has the molecular formula C4H8NO4P and a molecular weight of 165.08 g/mol. Its IUPAC name is 1-cyanopropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-cyanopropan-2-yl dihydrogen phosphate
PubChem CID90768686
Molecular FormulaC4H8NO4P
Molecular Weight165.08 g/mol
Exact Mass165.02
IUPAC Name1-cyanopropan-2-yl dihydrogen phosphate
SMILESCC(CC#N)OP(=O)(O)O
InChIInChI=1S/C4H8NO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2H2,1H3,(H2,6,7,8)
InChIKeyXUAUYJXOSVJVIW-UHFFFAOYSA-N
XLogP0.40
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.08
LogP ≤ 50.40
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 1-cyanopropan-2-yl dihydrogen phosphate?
The IUPAC name of 1-cyanopropan-2-yl dihydrogen phosphate (CID 90768686) is 1-cyanopropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-cyanopropan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-cyanopropan-2-yl dihydrogen phosphate is CC(CC#N)OP(=O)(O)O.
What is the InChIKey of 1-cyanopropan-2-yl dihydrogen phosphate?
The InChIKey is XUAUYJXOSVJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO4P/c1-4(2-3-5)9-10(6,7)8/h4H,2H2,1H3,(H2,6,7,8).
What are the key properties of 1-cyanopropan-2-yl dihydrogen phosphate?
1-cyanopropan-2-yl dihydrogen phosphate has a molecular weight of 165.08 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 90768686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).