2-chlorobutane-1,1-diol

C4H9ClO2 — CID 22482679

IUPAC2-chlorobutane-1,1-diol
SMILESCCC(Cl)C(O)O
InChIInChI=1S/C4H9ClO2/c1-2-3(5)4(6)7/h3-4,6-7H,2H2,1H3
InChIKeyKZIGTWORZQCHID-UHFFFAOYSA-N
MW124.57 g/mol
LogP0.31
Rot. Bonds2

About 2-chlorobutane-1,1-diol

2-chlorobutane-1,1-diol (PubChem CID 22482679) has the molecular formula C4H9ClO2 and a molecular weight of 124.57 g/mol. Its IUPAC name is 2-chlorobutane-1,1-diol.

Molecular Properties

Compound Name2-chlorobutane-1,1-diol
PubChem CID22482679
Molecular FormulaC4H9ClO2
Molecular Weight124.57 g/mol
Exact Mass124.03
IUPAC Name2-chlorobutane-1,1-diol
SMILESCCC(Cl)C(O)O
InChIInChI=1S/C4H9ClO2/c1-2-3(5)4(6)7/h3-4,6-7H,2H2,1H3
InChIKeyKZIGTWORZQCHID-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.57
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobutane-1,1-diol?
The IUPAC name of 2-chlorobutane-1,1-diol (CID 22482679) is 2-chlorobutane-1,1-diol.
What is the SMILES notation for 2-chlorobutane-1,1-diol?
The canonical SMILES for 2-chlorobutane-1,1-diol is CCC(Cl)C(O)O.
What is the InChIKey of 2-chlorobutane-1,1-diol?
The InChIKey is KZIGTWORZQCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO2/c1-2-3(5)4(6)7/h3-4,6-7H,2H2,1H3.
What are the key properties of 2-chlorobutane-1,1-diol?
2-chlorobutane-1,1-diol has a molecular weight of 124.57 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane-1,1-diol is sourced from PubChem (CID 22482679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).