2-(2-bromoethoxy)butane

C6H13BrO — CID 60903169

IUPAC2-(2-bromoethoxy)butane
SMILESCCC(C)OCCBr
InChIInChI=1S/C6H13BrO/c1-3-6(2)8-5-4-7/h6H,3-5H2,1-2H3
InChIKeyNMNDZFDCNRWDBW-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.20
Rot. Bonds4

About 2-(2-bromoethoxy)butane

2-(2-bromoethoxy)butane (PubChem CID 60903169) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 2-(2-bromoethoxy)butane.

Molecular Properties

Compound Name2-(2-bromoethoxy)butane
PubChem CID60903169
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name2-(2-bromoethoxy)butane
SMILESCCC(C)OCCBr
InChIInChI=1S/C6H13BrO/c1-3-6(2)8-5-4-7/h6H,3-5H2,1-2H3
InChIKeyNMNDZFDCNRWDBW-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromoethoxy)butane?
The IUPAC name of 2-(2-bromoethoxy)butane (CID 60903169) is 2-(2-bromoethoxy)butane.
What is the SMILES notation for 2-(2-bromoethoxy)butane?
The canonical SMILES for 2-(2-bromoethoxy)butane is CCC(C)OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)butane?
The InChIKey is NMNDZFDCNRWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-3-6(2)8-5-4-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2-bromoethoxy)butane?
2-(2-bromoethoxy)butane has a molecular weight of 181.07 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)butane is sourced from PubChem (CID 60903169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).