CID 172831718

C3H6NNaO3P — CID 172831718

IUPAC—
SMILESCOP(=O)(C#N)OC.[Na]
InChIInChI=1S/C3H6NO3P.Na/c1-6-8(5,3-4)7-2;/h1-2H3;
InChIKeyVPGSJXJQXLRLDU-UHFFFAOYSA-N
MW158.05 g/mol
LogP0.57
Rot. Bonds2

About CID 172831718

CID 172831718 (PubChem CID 172831718) has the molecular formula C3H6NNaO3P and a molecular weight of 158.05 g/mol.

Molecular Properties

Compound NameCID 172831718
PubChem CID172831718
Molecular FormulaC3H6NNaO3P
Molecular Weight158.05 g/mol
Exact Mass158.00
IUPAC Name—
SMILESCOP(=O)(C#N)OC.[Na]
InChIInChI=1S/C3H6NO3P.Na/c1-6-8(5,3-4)7-2;/h1-2H3;
InChIKeyVPGSJXJQXLRLDU-UHFFFAOYSA-N
XLogP0.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 50.57
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 172831718?
The IUPAC name of CID 172831718 (CID 172831718) is not available.
What is the SMILES notation for CID 172831718?
The canonical SMILES for CID 172831718 is COP(=O)(C#N)OC.[Na].
What is the InChIKey of CID 172831718?
The InChIKey is VPGSJXJQXLRLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO3P.Na/c1-6-8(5,3-4)7-2;/h1-2H3;.
What are the key properties of CID 172831718?
CID 172831718 has a molecular weight of 158.05 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172831718 is sourced from PubChem (CID 172831718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).