barium(2+);2-cyanoethyl phosphate;dihydrate

C3H8BaNO6P — CID 21312900

IUPACbarium(2+);2-cyanoethyl phosphate;dihydrate
SMILESN#CCCOP(=O)([O-])[O-].O.O.[Ba+2]
InChIInChI=1S/C3H6NO4P.Ba.2H2O/c4-2-1-3-8-9(5,6)7;;;/h1,3H2,(H2,5,6,7);;2*1H2/q;+2;;/p-2
InChIKeySFFRVKYTJRRUNW-UHFFFAOYSA-L
MW322.40 g/mol
LogP-3.28
Rot. Bonds3

About barium(2+);2-cyanoethyl phosphate;dihydrate

barium(2+);2-cyanoethyl phosphate;dihydrate (PubChem CID 21312900) has the molecular formula C3H8BaNO6P and a molecular weight of 322.40 g/mol. Its IUPAC name is barium(2+);2-cyanoethyl phosphate;dihydrate.

Molecular Properties

Compound Namebarium(2+);2-cyanoethyl phosphate;dihydrate
PubChem CID21312900
Molecular FormulaC3H8BaNO6P
Molecular Weight322.40 g/mol
Exact Mass322.91
IUPAC Namebarium(2+);2-cyanoethyl phosphate;dihydrate
SMILESN#CCCOP(=O)([O-])[O-].O.O.[Ba+2]
InChIInChI=1S/C3H6NO4P.Ba.2H2O/c4-2-1-3-8-9(5,6)7;;;/h1,3H2,(H2,5,6,7);;2*1H2/q;+2;;/p-2
InChIKeySFFRVKYTJRRUNW-UHFFFAOYSA-L
XLogP-3.28
TPSA159.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);2-cyanoethyl phosphate;dihydrate?
The IUPAC name of barium(2+);2-cyanoethyl phosphate;dihydrate (CID 21312900) is barium(2+);2-cyanoethyl phosphate;dihydrate.
What is the SMILES notation for barium(2+);2-cyanoethyl phosphate;dihydrate?
The canonical SMILES for barium(2+);2-cyanoethyl phosphate;dihydrate is N#CCCOP(=O)([O-])[O-].O.O.[Ba+2].
What is the InChIKey of barium(2+);2-cyanoethyl phosphate;dihydrate?
The InChIKey is SFFRVKYTJRRUNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6NO4P.Ba.2H2O/c4-2-1-3-8-9(5,6)7;;;/h1,3H2,(H2,5,6,7);;2*1H2/q;+2;;/p-2.
What are the key properties of barium(2+);2-cyanoethyl phosphate;dihydrate?
barium(2+);2-cyanoethyl phosphate;dihydrate has a molecular weight of 322.40 g/mol, XLogP of -3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-cyanoethyl phosphate;dihydrate is sourced from PubChem (CID 21312900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).