CID 172800669

C3H6NNa2O3P — CID 172800669

IUPAC—
SMILESCOP(=O)(C#N)OC.[Na].[Na]
InChIInChI=1S/C3H6NO3P.2Na/c1-6-8(5,3-4)7-2;;/h1-2H3;;
InChIKeyQUVWVDCSALSVJM-UHFFFAOYSA-N
MW181.04 g/mol
LogP0.19
Rot. Bonds2

About CID 172800669

CID 172800669 (PubChem CID 172800669) has the molecular formula C3H6NNa2O3P and a molecular weight of 181.04 g/mol.

Molecular Properties

Compound NameCID 172800669
PubChem CID172800669
Molecular FormulaC3H6NNa2O3P
Molecular Weight181.04 g/mol
Exact Mass180.99
IUPAC Name—
SMILESCOP(=O)(C#N)OC.[Na].[Na]
InChIInChI=1S/C3H6NO3P.2Na/c1-6-8(5,3-4)7-2;;/h1-2H3;;
InChIKeyQUVWVDCSALSVJM-UHFFFAOYSA-N
XLogP0.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172800669?
The IUPAC name of CID 172800669 (CID 172800669) is not available.
What is the SMILES notation for CID 172800669?
The canonical SMILES for CID 172800669 is COP(=O)(C#N)OC.[Na].[Na].
What is the InChIKey of CID 172800669?
The InChIKey is QUVWVDCSALSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO3P.2Na/c1-6-8(5,3-4)7-2;;/h1-2H3;;.
What are the key properties of CID 172800669?
CID 172800669 has a molecular weight of 181.04 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172800669 is sourced from PubChem (CID 172800669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).