butylsilane;isocyanic acid

C7H15N3O3Si — CID 173344341

IUPACbutylsilane;isocyanic acid
SMILESCCCC[SiH3].N=C=O.N=C=O.N=C=O
InChIInChI=1S/C4H12Si.3CHNO/c1-2-3-4-5;3*2-1-3/h2-4H2,1,5H3;3*2H
InChIKeyNTLOYURPNXHYAN-UHFFFAOYSA-N
MW217.30 g/mol
LogP0.27
Rot. Bonds2

About butylsilane;isocyanic acid

butylsilane;isocyanic acid (PubChem CID 173344341) has the molecular formula C7H15N3O3Si and a molecular weight of 217.30 g/mol. Its IUPAC name is butylsilane;isocyanic acid.

Molecular Properties

Compound Namebutylsilane;isocyanic acid
PubChem CID173344341
Molecular FormulaC7H15N3O3Si
Molecular Weight217.30 g/mol
Exact Mass217.09
IUPAC Namebutylsilane;isocyanic acid
SMILESCCCC[SiH3].N=C=O.N=C=O.N=C=O
InChIInChI=1S/C4H12Si.3CHNO/c1-2-3-4-5;3*2-1-3/h2-4H2,1,5H3;3*2H
InChIKeyNTLOYURPNXHYAN-UHFFFAOYSA-N
XLogP0.27
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 50.27
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 butylsilane;isocyanic acid?
The IUPAC name of butylsilane;isocyanic acid (CID 173344341) is butylsilane;isocyanic acid.
What is the SMILES notation for butylsilane;isocyanic acid?
The canonical SMILES for butylsilane;isocyanic acid is CCCC[SiH3].N=C=O.N=C=O.N=C=O.
What is the InChIKey of butylsilane;isocyanic acid?
The InChIKey is NTLOYURPNXHYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12Si.3CHNO/c1-2-3-4-5;3*2-1-3/h2-4H2,1,5H3;3*2H.
What are the key properties of butylsilane;isocyanic acid?
butylsilane;isocyanic acid has a molecular weight of 217.30 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butylsilane;isocyanic acid is sourced from PubChem (CID 173344341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).