sodium 2-cyanoethyl hydrogen phosphate

C3H5NNaO4P — CID 23704063

IUPACsodium 2-cyanoethyl hydrogen phosphate
SMILESN#CCCOP(=O)([O-])O.[Na+]
InChIInChI=1S/C3H6NO4P.Na/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+1/p-1
InChIKeyYWRPBRRTNIVORI-UHFFFAOYSA-M
MW173.04 g/mol
LogP-3.62
Rot. Bonds3

About sodium 2-cyanoethyl hydrogen phosphate

sodium 2-cyanoethyl hydrogen phosphate (PubChem CID 23704063) has the molecular formula C3H5NNaO4P and a molecular weight of 173.04 g/mol. Its IUPAC name is sodium 2-cyanoethyl hydrogen phosphate.

Molecular Properties

Compound Namesodium 2-cyanoethyl hydrogen phosphate
PubChem CID23704063
Molecular FormulaC3H5NNaO4P
Molecular Weight173.04 g/mol
Exact Mass172.99
IUPAC Namesodium 2-cyanoethyl hydrogen phosphate
SMILESN#CCCOP(=O)([O-])O.[Na+]
InChIInChI=1S/C3H6NO4P.Na/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+1/p-1
InChIKeyYWRPBRRTNIVORI-UHFFFAOYSA-M
XLogP-3.62
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.04
LogP ≤ 5-3.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-cyanoethyl hydrogen phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-cyanoethyl hydrogen phosphate?
The IUPAC name of sodium 2-cyanoethyl hydrogen phosphate (CID 23704063) is sodium 2-cyanoethyl hydrogen phosphate.
What is the SMILES notation for sodium 2-cyanoethyl hydrogen phosphate?
The canonical SMILES for sodium 2-cyanoethyl hydrogen phosphate is N#CCCOP(=O)([O-])O.[Na+].
What is the InChIKey of sodium 2-cyanoethyl hydrogen phosphate?
The InChIKey is YWRPBRRTNIVORI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6NO4P.Na/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-cyanoethyl hydrogen phosphate?
sodium 2-cyanoethyl hydrogen phosphate has a molecular weight of 173.04 g/mol, XLogP of -3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyanoethyl hydrogen phosphate is sourced from PubChem (CID 23704063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).