CID 137227345

C4H8N3Na2O4P — CID 137227345

IUPAC—
SMILESCN1CC(=O)N/C1=N\P(=O)(O)O.[Na].[Na]
InChIInChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;
InChIKeyQBLRDFCPGFBXAY-UHFFFAOYSA-N
MW239.08 g/mol
LogP-2.26
Rot. Bonds1

About CID 137227345

CID 137227345 (PubChem CID 137227345) has the molecular formula C4H8N3Na2O4P and a molecular weight of 239.08 g/mol.

Molecular Properties

Compound NameCID 137227345
PubChem CID137227345
Molecular FormulaC4H8N3Na2O4P
Molecular Weight239.08 g/mol
Exact Mass239.00
IUPAC Name—
SMILESCN1CC(=O)N/C1=N\P(=O)(O)O.[Na].[Na]
InChIInChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;
InChIKeyQBLRDFCPGFBXAY-UHFFFAOYSA-N
XLogP-2.26
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137227345?
The IUPAC name of CID 137227345 (CID 137227345) is not available.
What is the SMILES notation for CID 137227345?
The canonical SMILES for CID 137227345 is CN1CC(=O)N/C1=N\P(=O)(O)O.[Na].[Na].
What is the InChIKey of CID 137227345?
The InChIKey is QBLRDFCPGFBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;.
What are the key properties of CID 137227345?
CID 137227345 has a molecular weight of 239.08 g/mol, XLogP of -2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137227345 is sourced from PubChem (CID 137227345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).