dichloromethane;isocyanic acid;methane

C4H8Cl2N2O2 — CID 172756177

IUPACdichloromethane;isocyanic acid;methane
SMILESC.ClCCl.N=C=O.N=C=O
InChIInChI=1S/CH2Cl2.2CHNO.CH4/c3*2-1-3;/h1H2;2*2H;1H4
InChIKeyLAYQOFMKWMDJFD-UHFFFAOYSA-N
MW187.03 g/mol
LogP1.86
Rot. Bonds

About dichloromethane;isocyanic acid;methane

dichloromethane;isocyanic acid;methane (PubChem CID 172756177) has the molecular formula C4H8Cl2N2O2 and a molecular weight of 187.03 g/mol. Its IUPAC name is dichloromethane;isocyanic acid;methane.

Molecular Properties

Compound Namedichloromethane;isocyanic acid;methane
PubChem CID172756177
Molecular FormulaC4H8Cl2N2O2
Molecular Weight187.03 g/mol
Exact Mass186.00
IUPAC Namedichloromethane;isocyanic acid;methane
SMILESC.ClCCl.N=C=O.N=C=O
InChIInChI=1S/CH2Cl2.2CHNO.CH4/c3*2-1-3;/h1H2;2*2H;1H4
InChIKeyLAYQOFMKWMDJFD-UHFFFAOYSA-N
XLogP1.86
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 dichloromethane;isocyanic acid;methane?
The IUPAC name of dichloromethane;isocyanic acid;methane (CID 172756177) is dichloromethane;isocyanic acid;methane.
What is the SMILES notation for dichloromethane;isocyanic acid;methane?
The canonical SMILES for dichloromethane;isocyanic acid;methane is C.ClCCl.N=C=O.N=C=O.
What is the InChIKey of dichloromethane;isocyanic acid;methane?
The InChIKey is LAYQOFMKWMDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2Cl2.2CHNO.CH4/c3*2-1-3;/h1H2;2*2H;1H4.
What are the key properties of dichloromethane;isocyanic acid;methane?
dichloromethane;isocyanic acid;methane has a molecular weight of 187.03 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;isocyanic acid;methane is sourced from PubChem (CID 172756177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).