butane;dichloromethane

C5H12Cl2 — CID 87228397

IUPACbutane;dichloromethane
SMILESCCCC.ClCCl
InChIInChI=1S/C4H10.CH2Cl2/c1-3-4-2;2-1-3/h3-4H2,1-2H3;1H2
InChIKeyQZVMXLCXVWJNKU-UHFFFAOYSA-N
MW143.06 g/mol
LogP3.23
Rot. Bonds1

About butane;dichloromethane

butane;dichloromethane (PubChem CID 87228397) has the molecular formula C5H12Cl2 and a molecular weight of 143.06 g/mol. Its IUPAC name is butane;dichloromethane.

Molecular Properties

Compound Namebutane;dichloromethane
PubChem CID87228397
Molecular FormulaC5H12Cl2
Molecular Weight143.06 g/mol
Exact Mass142.03
IUPAC Namebutane;dichloromethane
SMILESCCCC.ClCCl
InChIInChI=1S/C4H10.CH2Cl2/c1-3-4-2;2-1-3/h3-4H2,1-2H3;1H2
InChIKeyQZVMXLCXVWJNKU-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.06
LogP ≤ 53.23
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 butane;dichloromethane?
The IUPAC name of butane;dichloromethane (CID 87228397) is butane;dichloromethane.
What is the SMILES notation for butane;dichloromethane?
The canonical SMILES for butane;dichloromethane is CCCC.ClCCl.
What is the InChIKey of butane;dichloromethane?
The InChIKey is QZVMXLCXVWJNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.CH2Cl2/c1-3-4-2;2-1-3/h3-4H2,1-2H3;1H2.
What are the key properties of butane;dichloromethane?
butane;dichloromethane has a molecular weight of 143.06 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;dichloromethane is sourced from PubChem (CID 87228397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).