1-cyanoethyl dihydrogen phosphate

C3H6NO4P — CID 18179255

IUPAC1-cyanoethyl dihydrogen phosphate
SMILESCC(C#N)OP(=O)(O)O
InChIInChI=1S/C3H6NO4P/c1-3(2-4)8-9(5,6)7/h3H,1H3,(H2,5,6,7)
InChIKeyPYRNHKLYVVIIJV-UHFFFAOYSA-N
MW151.06 g/mol
LogP0.01
Rot. Bonds2

About 1-cyanoethyl dihydrogen phosphate

1-cyanoethyl dihydrogen phosphate (PubChem CID 18179255) has the molecular formula C3H6NO4P and a molecular weight of 151.06 g/mol. Its IUPAC name is 1-cyanoethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-cyanoethyl dihydrogen phosphate
PubChem CID18179255
Molecular FormulaC3H6NO4P
Molecular Weight151.06 g/mol
Exact Mass151.00
IUPAC Name1-cyanoethyl dihydrogen phosphate
SMILESCC(C#N)OP(=O)(O)O
InChIInChI=1S/C3H6NO4P/c1-3(2-4)8-9(5,6)7/h3H,1H3,(H2,5,6,7)
InChIKeyPYRNHKLYVVIIJV-UHFFFAOYSA-N
XLogP0.01
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.06
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyanoethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phosphoric acid, 1-cyanoethyl diethyl ester
CID 99791
2-Cyanoethyl dihydrogen phosphate
CID 78715
2-Cyanoethyl diphosphate
CID 46236602
2-Cyanoethyl phosphate
CID 4064087
3-Cyanoethylphosphonic acid
CID 87539141
2-Cyanoethyl fluoro hydrogen phosphate
CID 175605231
1-Cyanopropan-2-yl dihydrogen phosphate
CID 90768686
2-Cyanoethoxy-hydroxy-oxophosphanium
CID 10920557
2-Cyanoethyl ethyl hydrogen phosphate
CID 12982306
2-Cyanoethyl propan-2-yl hydrogen phosphate
CID 12982307
Barium 2-cyanoethylphosphate hydrate
CID 16211285
Bis(1-cyanoethyl) hydrogen phosphate
CID 18006800

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl dihydrogen phosphate?
The IUPAC name of 1-cyanoethyl dihydrogen phosphate (CID 18179255) is 1-cyanoethyl dihydrogen phosphate.
What is the SMILES notation for 1-cyanoethyl dihydrogen phosphate?
The canonical SMILES for 1-cyanoethyl dihydrogen phosphate is CC(C#N)OP(=O)(O)O.
What is the InChIKey of 1-cyanoethyl dihydrogen phosphate?
The InChIKey is PYRNHKLYVVIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO4P/c1-3(2-4)8-9(5,6)7/h3H,1H3,(H2,5,6,7).
What are the key properties of 1-cyanoethyl dihydrogen phosphate?
1-cyanoethyl dihydrogen phosphate has a molecular weight of 151.06 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl dihydrogen phosphate is sourced from PubChem (CID 18179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).