3-(4-bromobutyl)-2H-pyran

C9H13BrO — CID 67866870

IUPAC3-(4-bromobutyl)-2H-pyran
SMILESBrCCCCC1=CC=COC1
InChIInChI=1S/C9H13BrO/c10-6-2-1-4-9-5-3-7-11-8-9/h3,5,7H,1-2,4,6,8H2
InChIKeyFJEHFUPNNUYHOQ-UHFFFAOYSA-N
MW217.11 g/mol
LogP3.02
Rot. Bonds4

About 3-(4-bromobutyl)-2H-pyran

3-(4-bromobutyl)-2H-pyran (PubChem CID 67866870) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 3-(4-bromobutyl)-2H-pyran.

Molecular Properties

Compound Name3-(4-bromobutyl)-2H-pyran
PubChem CID67866870
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name3-(4-bromobutyl)-2H-pyran
SMILESBrCCCCC1=CC=COC1
InChIInChI=1S/C9H13BrO/c10-6-2-1-4-9-5-3-7-11-8-9/h3,5,7H,1-2,4,6,8H2
InChIKeyFJEHFUPNNUYHOQ-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-2H-pyran?
The IUPAC name of 3-(4-bromobutyl)-2H-pyran (CID 67866870) is 3-(4-bromobutyl)-2H-pyran.
What is the SMILES notation for 3-(4-bromobutyl)-2H-pyran?
The canonical SMILES for 3-(4-bromobutyl)-2H-pyran is BrCCCCC1=CC=COC1.
What is the InChIKey of 3-(4-bromobutyl)-2H-pyran?
The InChIKey is FJEHFUPNNUYHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c10-6-2-1-4-9-5-3-7-11-8-9/h3,5,7H,1-2,4,6,8H2.
What are the key properties of 3-(4-bromobutyl)-2H-pyran?
3-(4-bromobutyl)-2H-pyran has a molecular weight of 217.11 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-2H-pyran is sourced from PubChem (CID 67866870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).