[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid

C10H24NO3PSi2 — CID 57147942

IUPAC[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid
SMILESC[Si](C)(C)C(C#N)(CCP(=O)(O)O)[Si](C)(C)C
InChIInChI=1S/C10H24NO3PSi2/c1-16(2,3)10(9-11,17(4,5)6)7-8-15(12,13)14/h7-8H2,1-6H3,(H2,12,13,14)
InChIKeyNHIKQBPTQPPTEL-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.03
Rot. Bonds5

About [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid

[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid (PubChem CID 57147942) has the molecular formula C10H24NO3PSi2 and a molecular weight of 293.45 g/mol. Its IUPAC name is [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid
PubChem CID57147942
Molecular FormulaC10H24NO3PSi2
Molecular Weight293.45 g/mol
Exact Mass293.10
IUPAC Name[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid
SMILESC[Si](C)(C)C(C#N)(CCP(=O)(O)O)[Si](C)(C)C
InChIInChI=1S/C10H24NO3PSi2/c1-16(2,3)10(9-11,17(4,5)6)7-8-15(12,13)14/h7-8H2,1-6H3,(H2,12,13,14)
InChIKeyNHIKQBPTQPPTEL-UHFFFAOYSA-N
XLogP3.03
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid?
The IUPAC name of [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid (CID 57147942) is [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid.
What is the SMILES notation for [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid?
The canonical SMILES for [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid is C[Si](C)(C)C(C#N)(CCP(=O)(O)O)[Si](C)(C)C.
What is the InChIKey of [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid?
The InChIKey is NHIKQBPTQPPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24NO3PSi2/c1-16(2,3)10(9-11,17(4,5)6)7-8-15(12,13)14/h7-8H2,1-6H3,(H2,12,13,14).
What are the key properties of [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid?
[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid has a molecular weight of 293.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid is sourced from PubChem (CID 57147942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).