isocyanic acid;methylsilane

C4H9N3O3Si — CID 172789745

IUPACisocyanic acid;methylsilane
SMILESC[SiH3].N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.CH6Si/c3*2-1-3;1-2/h3*2H;1-2H3
InChIKeyPJXBOHHGXMVENU-UHFFFAOYSA-N
MW175.22 g/mol
LogP-0.90
Rot. Bonds

About isocyanic acid;methylsilane

isocyanic acid;methylsilane (PubChem CID 172789745) has the molecular formula C4H9N3O3Si and a molecular weight of 175.22 g/mol. Its IUPAC name is isocyanic acid;methylsilane.

Molecular Properties

Compound Nameisocyanic acid;methylsilane
PubChem CID172789745
Molecular FormulaC4H9N3O3Si
Molecular Weight175.22 g/mol
Exact Mass175.04
IUPAC Nameisocyanic acid;methylsilane
SMILESC[SiH3].N=C=O.N=C=O.N=C=O
InChIInChI=1S/3CHNO.CH6Si/c3*2-1-3;1-2/h3*2H;1-2H3
InChIKeyPJXBOHHGXMVENU-UHFFFAOYSA-N
XLogP-0.90
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methylsilane?
The IUPAC name of isocyanic acid;methylsilane (CID 172789745) is isocyanic acid;methylsilane.
What is the SMILES notation for isocyanic acid;methylsilane?
The canonical SMILES for isocyanic acid;methylsilane is C[SiH3].N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methylsilane?
The InChIKey is PJXBOHHGXMVENU-UHFFFAOYSA-N. The full InChI is InChI=1S/3CHNO.CH6Si/c3*2-1-3;1-2/h3*2H;1-2H3.
What are the key properties of isocyanic acid;methylsilane?
isocyanic acid;methylsilane has a molecular weight of 175.22 g/mol, XLogP of -0.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methylsilane is sourced from PubChem (CID 172789745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).