[cyanato(methyl)phosphoryl] cyanate

C3H3N2O3P — CID 87282861

IUPAC[cyanato(methyl)phosphoryl] cyanate
SMILESCP(=O)(OC#N)OC#N
InChIInChI=1S/C3H3N2O3P/c1-9(6,7-2-4)8-3-5/h1H3
InChIKeyCSITUZJBBGURMF-UHFFFAOYSA-N
MW146.04 g/mol
LogP0.80
Rot. Bonds2

About [cyanato(methyl)phosphoryl] cyanate

[cyanato(methyl)phosphoryl] cyanate (PubChem CID 87282861) has the molecular formula C3H3N2O3P and a molecular weight of 146.04 g/mol. Its IUPAC name is [cyanato(methyl)phosphoryl] cyanate.

Molecular Properties

Compound Name[cyanato(methyl)phosphoryl] cyanate
PubChem CID87282861
Molecular FormulaC3H3N2O3P
Molecular Weight146.04 g/mol
Exact Mass145.99
IUPAC Name[cyanato(methyl)phosphoryl] cyanate
SMILESCP(=O)(OC#N)OC#N
InChIInChI=1S/C3H3N2O3P/c1-9(6,7-2-4)8-3-5/h1H3
InChIKeyCSITUZJBBGURMF-UHFFFAOYSA-N
XLogP0.80
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.04
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyanato(methyl)phosphoryl] cyanate?
The IUPAC name of [cyanato(methyl)phosphoryl] cyanate (CID 87282861) is [cyanato(methyl)phosphoryl] cyanate.
What is the SMILES notation for [cyanato(methyl)phosphoryl] cyanate?
The canonical SMILES for [cyanato(methyl)phosphoryl] cyanate is CP(=O)(OC#N)OC#N.
What is the InChIKey of [cyanato(methyl)phosphoryl] cyanate?
The InChIKey is CSITUZJBBGURMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N2O3P/c1-9(6,7-2-4)8-3-5/h1H3.
What are the key properties of [cyanato(methyl)phosphoryl] cyanate?
[cyanato(methyl)phosphoryl] cyanate has a molecular weight of 146.04 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanato(methyl)phosphoryl] cyanate is sourced from PubChem (CID 87282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).