ethane-1,1-diol;hydrochloride

C2H7ClO2 — CID 133083642

IUPACethane-1,1-diol;hydrochloride
SMILESCC(O)O.Cl
InChIInChI=1S/C2H6O2.ClH/c1-2(3)4;/h2-4H,1H3;1H
InChIKeyNUBBONVEKGXBLL-UHFFFAOYSA-N
MW98.53 g/mol
LogP-0.26
Rot. Bonds

About ethane-1,1-diol;hydrochloride

ethane-1,1-diol;hydrochloride (PubChem CID 133083642) has the molecular formula C2H7ClO2 and a molecular weight of 98.53 g/mol. Its IUPAC name is ethane-1,1-diol;hydrochloride.

Molecular Properties

Compound Nameethane-1,1-diol;hydrochloride
PubChem CID133083642
Molecular FormulaC2H7ClO2
Molecular Weight98.53 g/mol
Exact Mass98.01
IUPAC Nameethane-1,1-diol;hydrochloride
SMILESCC(O)O.Cl
InChIInChI=1S/C2H6O2.ClH/c1-2(3)4;/h2-4H,1H3;1H
InChIKeyNUBBONVEKGXBLL-UHFFFAOYSA-N
XLogP-0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.53
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;hydrochloride?
The IUPAC name of ethane-1,1-diol;hydrochloride (CID 133083642) is ethane-1,1-diol;hydrochloride.
What is the SMILES notation for ethane-1,1-diol;hydrochloride?
The canonical SMILES for ethane-1,1-diol;hydrochloride is CC(O)O.Cl.
What is the InChIKey of ethane-1,1-diol;hydrochloride?
The InChIKey is NUBBONVEKGXBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.ClH/c1-2(3)4;/h2-4H,1H3;1H.
What are the key properties of ethane-1,1-diol;hydrochloride?
ethane-1,1-diol;hydrochloride has a molecular weight of 98.53 g/mol, XLogP of -0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;hydrochloride is sourced from PubChem (CID 133083642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).