dichloromethanol;hydrate

CH4Cl2O2 — CID 90388794

IUPACdichloromethanol;hydrate
SMILESO.OC(Cl)Cl
InChIInChI=1S/CH2Cl2O.H2O/c2-1(3)4;/h1,4H;1H2
InChIKeyNPEJQCGTJTXWNV-UHFFFAOYSA-N
MW118.95 g/mol
LogP-0.08
Rot. Bonds

About dichloromethanol;hydrate

dichloromethanol;hydrate (PubChem CID 90388794) has the molecular formula CH4Cl2O2 and a molecular weight of 118.95 g/mol. Its IUPAC name is dichloromethanol;hydrate.

Molecular Properties

Compound Namedichloromethanol;hydrate
PubChem CID90388794
Molecular FormulaCH4Cl2O2
Molecular Weight118.95 g/mol
Exact Mass117.96
IUPAC Namedichloromethanol;hydrate
SMILESO.OC(Cl)Cl
InChIInChI=1S/CH2Cl2O.H2O/c2-1(3)4;/h1,4H;1H2
InChIKeyNPEJQCGTJTXWNV-UHFFFAOYSA-N
XLogP-0.08
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.95
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethanol;hydrate?
The IUPAC name of dichloromethanol;hydrate (CID 90388794) is dichloromethanol;hydrate.
What is the SMILES notation for dichloromethanol;hydrate?
The canonical SMILES for dichloromethanol;hydrate is O.OC(Cl)Cl.
What is the InChIKey of dichloromethanol;hydrate?
The InChIKey is NPEJQCGTJTXWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2Cl2O.H2O/c2-1(3)4;/h1,4H;1H2.
What are the key properties of dichloromethanol;hydrate?
dichloromethanol;hydrate has a molecular weight of 118.95 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethanol;hydrate is sourced from PubChem (CID 90388794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).