CID 172814816

C5H11NNaO3P+ — CID 172814816

IUPAC—
SMILESCCON=CCO[P+](C)=O.[Na]
InChIInChI=1S/C5H11NO3P.Na/c1-3-8-6-4-5-9-10(2)7;/h4H,3,5H2,1-2H3;/q+1;
InChIKeyOAEAQCKKWBFBCT-UHFFFAOYSA-N
MW187.11 g/mol
LogP1.02
Rot. Bonds5

About CID 172814816

CID 172814816 (PubChem CID 172814816) has the molecular formula C5H11NNaO3P+ and a molecular weight of 187.11 g/mol.

Molecular Properties

Compound NameCID 172814816
PubChem CID172814816
Molecular FormulaC5H11NNaO3P+
Molecular Weight187.11 g/mol
Exact Mass187.04
IUPAC Name—
SMILESCCON=CCO[P+](C)=O.[Na]
InChIInChI=1S/C5H11NO3P.Na/c1-3-8-6-4-5-9-10(2)7;/h4H,3,5H2,1-2H3;/q+1;
InChIKeyOAEAQCKKWBFBCT-UHFFFAOYSA-N
XLogP1.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172814816?
The IUPAC name of CID 172814816 (CID 172814816) is not available.
What is the SMILES notation for CID 172814816?
The canonical SMILES for CID 172814816 is CCON=CCO[P+](C)=O.[Na].
What is the InChIKey of CID 172814816?
The InChIKey is OAEAQCKKWBFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3P.Na/c1-3-8-6-4-5-9-10(2)7;/h4H,3,5H2,1-2H3;/q+1;.
What are the key properties of CID 172814816?
CID 172814816 has a molecular weight of 187.11 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172814816 is sourced from PubChem (CID 172814816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).