2-bromo-3-pentylfuran

C9H13BrO — CID 139844400

IUPAC2-bromo-3-pentylfuran
SMILESCCCCCc1ccoc1Br
InChIInChI=1S/C9H13BrO/c1-2-3-4-5-8-6-7-11-9(8)10/h6-7H,2-5H2,1H3
InChIKeyVNDCSKFYSARREP-UHFFFAOYSA-N
MW217.11 g/mol
LogP3.77
Rot. Bonds4

About 2-bromo-3-pentylfuran

2-bromo-3-pentylfuran (PubChem CID 139844400) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-bromo-3-pentylfuran.

Molecular Properties

Compound Name2-bromo-3-pentylfuran
PubChem CID139844400
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name2-bromo-3-pentylfuran
SMILESCCCCCc1ccoc1Br
InChIInChI=1S/C9H13BrO/c1-2-3-4-5-8-6-7-11-9(8)10/h6-7H,2-5H2,1H3
InChIKeyVNDCSKFYSARREP-UHFFFAOYSA-N
XLogP3.77
TPSA13.14 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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-pentylfuran?
The IUPAC name of 2-bromo-3-pentylfuran (CID 139844400) is 2-bromo-3-pentylfuran.
What is the SMILES notation for 2-bromo-3-pentylfuran?
The canonical SMILES for 2-bromo-3-pentylfuran is CCCCCc1ccoc1Br.
What is the InChIKey of 2-bromo-3-pentylfuran?
The InChIKey is VNDCSKFYSARREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-2-3-4-5-8-6-7-11-9(8)10/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-3-pentylfuran?
2-bromo-3-pentylfuran has a molecular weight of 217.11 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-pentylfuran is sourced from PubChem (CID 139844400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).