isocyanic acid;methane;hydrochloride

C5H15ClN2O2 — CID 173039301

IUPACisocyanic acid;methane;hydrochloride
SMILESC.C.C.Cl.N=C=O.N=C=O
InChIInChI=1S/2CHNO.3CH4.ClH/c2*2-1-3;;;;/h2*2H;3*1H4;1H
InChIKeyWKCGWSUNQVHIQA-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.13
Rot. Bonds

About isocyanic acid;methane;hydrochloride

isocyanic acid;methane;hydrochloride (PubChem CID 173039301) has the molecular formula C5H15ClN2O2 and a molecular weight of 170.64 g/mol. Its IUPAC name is isocyanic acid;methane;hydrochloride.

Molecular Properties

Compound Nameisocyanic acid;methane;hydrochloride
PubChem CID173039301
Molecular FormulaC5H15ClN2O2
Molecular Weight170.64 g/mol
Exact Mass170.08
IUPAC Nameisocyanic acid;methane;hydrochloride
SMILESC.C.C.Cl.N=C=O.N=C=O
InChIInChI=1S/2CHNO.3CH4.ClH/c2*2-1-3;;;;/h2*2H;3*1H4;1H
InChIKeyWKCGWSUNQVHIQA-UHFFFAOYSA-N
XLogP2.13
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;methane;hydrochloride?
The IUPAC name of isocyanic acid;methane;hydrochloride (CID 173039301) is isocyanic acid;methane;hydrochloride.
What is the SMILES notation for isocyanic acid;methane;hydrochloride?
The canonical SMILES for isocyanic acid;methane;hydrochloride is C.C.C.Cl.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;hydrochloride?
The InChIKey is WKCGWSUNQVHIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2CHNO.3CH4.ClH/c2*2-1-3;;;;/h2*2H;3*1H4;1H.
What are the key properties of isocyanic acid;methane;hydrochloride?
isocyanic acid;methane;hydrochloride has a molecular weight of 170.64 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;hydrochloride is sourced from PubChem (CID 173039301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).