carbonyl dichloride;methanimine;dihydrochloride

C3H8Cl4N2O — CID 173345491

IUPACcarbonyl dichloride;methanimine;dihydrochloride
SMILESCl.Cl.O=C(Cl)Cl.[H]N=C.[H]N=C
InChIInChI=1S/CCl2O.2CH3N.2ClH/c2-1(3)4;2*1-2;;/h;2*2H,1H2;2*1H
InChIKeyUVMYTSXQRUVYBW-UHFFFAOYSA-N
MW229.92 g/mol
LogP2.96
Rot. Bonds

About carbonyl dichloride;methanimine;dihydrochloride

carbonyl dichloride;methanimine;dihydrochloride (PubChem CID 173345491) has the molecular formula C3H8Cl4N2O and a molecular weight of 229.92 g/mol. Its IUPAC name is carbonyl dichloride;methanimine;dihydrochloride.

Molecular Properties

Compound Namecarbonyl dichloride;methanimine;dihydrochloride
PubChem CID173345491
Molecular FormulaC3H8Cl4N2O
Molecular Weight229.92 g/mol
Exact Mass227.94
IUPAC Namecarbonyl dichloride;methanimine;dihydrochloride
SMILESCl.Cl.O=C(Cl)Cl.[H]N=C.[H]N=C
InChIInChI=1S/CCl2O.2CH3N.2ClH/c2-1(3)4;2*1-2;;/h;2*2H,1H2;2*1H
InChIKeyUVMYTSXQRUVYBW-UHFFFAOYSA-N
XLogP2.96
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.92
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;methanimine;dihydrochloride?
The IUPAC name of carbonyl dichloride;methanimine;dihydrochloride (CID 173345491) is carbonyl dichloride;methanimine;dihydrochloride.
What is the SMILES notation for carbonyl dichloride;methanimine;dihydrochloride?
The canonical SMILES for carbonyl dichloride;methanimine;dihydrochloride is Cl.Cl.O=C(Cl)Cl.[H]N=C.[H]N=C.
What is the InChIKey of carbonyl dichloride;methanimine;dihydrochloride?
The InChIKey is UVMYTSXQRUVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/CCl2O.2CH3N.2ClH/c2-1(3)4;2*1-2;;/h;2*2H,1H2;2*1H.
What are the key properties of carbonyl dichloride;methanimine;dihydrochloride?
carbonyl dichloride;methanimine;dihydrochloride has a molecular weight of 229.92 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl dichloride;methanimine;dihydrochloride is sourced from PubChem (CID 173345491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).