3-bromo-2-heptyl-1-benzofuran

C15H19BrO — CID 11843101

IUPAC3-bromo-2-heptyl-1-benzofuran
SMILESCCCCCCCc1oc2ccccc2c1Br
InChIInChI=1S/C15H19BrO/c1-2-3-4-5-6-11-14-15(16)12-9-7-8-10-13(12)17-14/h7-10H,2-6,11H2,1H3
InChIKeyXYZLURTYDDCJTP-UHFFFAOYSA-N
MW295.22 g/mol
LogP5.71
Rot. Bonds6

About 3-bromo-2-heptyl-1-benzofuran

3-bromo-2-heptyl-1-benzofuran (PubChem CID 11843101) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-bromo-2-heptyl-1-benzofuran.

Molecular Properties

Compound Name3-bromo-2-heptyl-1-benzofuran
PubChem CID11843101
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name3-bromo-2-heptyl-1-benzofuran
SMILESCCCCCCCc1oc2ccccc2c1Br
InChIInChI=1S/C15H19BrO/c1-2-3-4-5-6-11-14-15(16)12-9-7-8-10-13(12)17-14/h7-10H,2-6,11H2,1H3
InChIKeyXYZLURTYDDCJTP-UHFFFAOYSA-N
XLogP5.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.22
LogP ≤ 55.71
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 3-bromo-2-heptyl-1-benzofuran?
The IUPAC name of 3-bromo-2-heptyl-1-benzofuran (CID 11843101) is 3-bromo-2-heptyl-1-benzofuran.
What is the SMILES notation for 3-bromo-2-heptyl-1-benzofuran?
The canonical SMILES for 3-bromo-2-heptyl-1-benzofuran is CCCCCCCc1oc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-heptyl-1-benzofuran?
The InChIKey is XYZLURTYDDCJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO/c1-2-3-4-5-6-11-14-15(16)12-9-7-8-10-13(12)17-14/h7-10H,2-6,11H2,1H3.
What are the key properties of 3-bromo-2-heptyl-1-benzofuran?
3-bromo-2-heptyl-1-benzofuran has a molecular weight of 295.22 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-heptyl-1-benzofuran is sourced from PubChem (CID 11843101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).