2,2-dichlorobutane

C4H8Cl2 — CID 521118

IUPAC2,2-dichlorobutane
SMILESCCC(C)(Cl)Cl
InChIInChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3
InChIKeyBSRTYNDWQXVCKR-UHFFFAOYSA-N
MW127.01 g/mol
LogP2.59
Rot. Bonds1

About 2,2-dichlorobutane

2,2-dichlorobutane (PubChem CID 521118) has the molecular formula C4H8Cl2 and a molecular weight of 127.01 g/mol. Its IUPAC name is 2,2-dichlorobutane.

Molecular Properties

Compound Name2,2-dichlorobutane
PubChem CID521118
Molecular FormulaC4H8Cl2
Molecular Weight127.01 g/mol
Exact Mass126.00
IUPAC Name2,2-dichlorobutane
SMILESCCC(C)(Cl)Cl
InChIInChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3
InChIKeyBSRTYNDWQXVCKR-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.01
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2,2-dichlorobutane?
The IUPAC name of 2,2-dichlorobutane (CID 521118) is 2,2-dichlorobutane.
What is the SMILES notation for 2,2-dichlorobutane?
The canonical SMILES for 2,2-dichlorobutane is CCC(C)(Cl)Cl.
What is the InChIKey of 2,2-dichlorobutane?
The InChIKey is BSRTYNDWQXVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3.
What are the key properties of 2,2-dichlorobutane?
2,2-dichlorobutane has a molecular weight of 127.01 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichlorobutane is sourced from PubChem (CID 521118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).