4-(2-bromoethyl)-2H-pyran

C7H9BrO — CID 54479563

IUPAC4-(2-bromoethyl)-2H-pyran
SMILESBrCCC1=CCOC=C1
InChIInChI=1S/C7H9BrO/c8-4-1-7-2-5-9-6-3-7/h2-3,5H,1,4,6H2
InChIKeyXOBCHIFOMUIHTN-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.24
Rot. Bonds2

About 4-(2-bromoethyl)-2H-pyran

4-(2-bromoethyl)-2H-pyran (PubChem CID 54479563) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2H-pyran.

Molecular Properties

Compound Name4-(2-bromoethyl)-2H-pyran
PubChem CID54479563
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name4-(2-bromoethyl)-2H-pyran
SMILESBrCCC1=CCOC=C1
InChIInChI=1S/C7H9BrO/c8-4-1-7-2-5-9-6-3-7/h2-3,5H,1,4,6H2
InChIKeyXOBCHIFOMUIHTN-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.24
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 4-(2-bromoethyl)-2H-pyran?
The IUPAC name of 4-(2-bromoethyl)-2H-pyran (CID 54479563) is 4-(2-bromoethyl)-2H-pyran.
What is the SMILES notation for 4-(2-bromoethyl)-2H-pyran?
The canonical SMILES for 4-(2-bromoethyl)-2H-pyran is BrCCC1=CCOC=C1.
What is the InChIKey of 4-(2-bromoethyl)-2H-pyran?
The InChIKey is XOBCHIFOMUIHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c8-4-1-7-2-5-9-6-3-7/h2-3,5H,1,4,6H2.
What are the key properties of 4-(2-bromoethyl)-2H-pyran?
4-(2-bromoethyl)-2H-pyran has a molecular weight of 189.05 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2H-pyran is sourced from PubChem (CID 54479563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).