isocyanic acid;trihydrochloride

CH4Cl3NO — CID 172863898

IUPACisocyanic acid;trihydrochloride
SMILESCl.Cl.Cl.N=C=O
InChIInChI=1S/CHNO.3ClH/c2-1-3;;;/h2H;3*1H
InChIKeyZSLHOVBTQIFWDP-UHFFFAOYSA-N
MW152.41 g/mol
LogP1.17
Rot. Bonds

About isocyanic acid;trihydrochloride

isocyanic acid;trihydrochloride (PubChem CID 172863898) has the molecular formula CH4Cl3NO and a molecular weight of 152.41 g/mol. Its IUPAC name is isocyanic acid;trihydrochloride.

Molecular Properties

Compound Nameisocyanic acid;trihydrochloride
PubChem CID172863898
Molecular FormulaCH4Cl3NO
Molecular Weight152.41 g/mol
Exact Mass150.94
IUPAC Nameisocyanic acid;trihydrochloride
SMILESCl.Cl.Cl.N=C=O
InChIInChI=1S/CHNO.3ClH/c2-1-3;;;/h2H;3*1H
InChIKeyZSLHOVBTQIFWDP-UHFFFAOYSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;phosphane;stibane;hydrochloride
CID 174568483
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;zirconium
CID 173007129
isocyanic acid;nickel
CID 88815088
isocyanic acid;lanthanum
CID 160896504
isocyanic acid;hexahydrobromide
CID 172844137
isocyanic acid;methane
CID 173240059
hydrazine;isocyanic acid
CID 88746590

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;trihydrochloride?
The IUPAC name of isocyanic acid;trihydrochloride (CID 172863898) is isocyanic acid;trihydrochloride.
What is the SMILES notation for isocyanic acid;trihydrochloride?
The canonical SMILES for isocyanic acid;trihydrochloride is Cl.Cl.Cl.N=C=O.
What is the InChIKey of isocyanic acid;trihydrochloride?
The InChIKey is ZSLHOVBTQIFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNO.3ClH/c2-1-3;;;/h2H;3*1H.
What are the key properties of isocyanic acid;trihydrochloride?
isocyanic acid;trihydrochloride has a molecular weight of 152.41 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;trihydrochloride is sourced from PubChem (CID 172863898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).