2-chlorobutane

C4H8Cl+ — CID 140851929

IUPAC2-chlorobutane
SMILES[CH2+]CC(C)Cl
InChIInChI=1S/C4H8Cl/c1-3-4(2)5/h4H,1,3H2,2H3/q+1
InChIKeyHWQXLYXLNOFLTF-UHFFFAOYSA-N
MW91.56 g/mol
LogP1.84
Rot. Bonds1

About 2-chlorobutane

2-chlorobutane (PubChem CID 140851929) has the molecular formula C4H8Cl+ and a molecular weight of 91.56 g/mol. Its IUPAC name is 2-chlorobutane.

Molecular Properties

Compound Name2-chlorobutane
PubChem CID140851929
Molecular FormulaC4H8Cl+
Molecular Weight91.56 g/mol
Exact Mass91.03
IUPAC Name2-chlorobutane
SMILES[CH2+]CC(C)Cl
InChIInChI=1S/C4H8Cl/c1-3-4(2)5/h4H,1,3H2,2H3/q+1
InChIKeyHWQXLYXLNOFLTF-UHFFFAOYSA-N
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.56
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobutane?
The IUPAC name of 2-chlorobutane (CID 140851929) is 2-chlorobutane.
What is the SMILES notation for 2-chlorobutane?
The canonical SMILES for 2-chlorobutane is [CH2+]CC(C)Cl.
What is the InChIKey of 2-chlorobutane?
The InChIKey is HWQXLYXLNOFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl/c1-3-4(2)5/h4H,1,3H2,2H3/q+1.
What are the key properties of 2-chlorobutane?
2-chlorobutane has a molecular weight of 91.56 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane is sourced from PubChem (CID 140851929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).