3-(4-bromobut-1-ynyl)furan-2-carbaldehyde

C9H7BrO2 — CID 170465496

IUPAC3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C#CCCBr
InChIInChI=1S/C9H7BrO2/c10-5-2-1-3-8-4-6-12-9(8)7-11/h4,6-7H,2,5H2
InChIKeyOUEXPKDWHKAPPU-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.23
Rot. Bonds2

About 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde

3-(4-bromobut-1-ynyl)furan-2-carbaldehyde (PubChem CID 170465496) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
PubChem CID170465496
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-(4-bromobut-1-ynyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C#CCCBr
InChIInChI=1S/C9H7BrO2/c10-5-2-1-3-8-4-6-12-9(8)7-11/h4,6-7H,2,5H2
InChIKeyOUEXPKDWHKAPPU-UHFFFAOYSA-N
XLogP2.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde?
The IUPAC name of 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde (CID 170465496) is 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde?
The canonical SMILES for 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde is O=Cc1occc1C#CCCBr.
What is the InChIKey of 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde?
The InChIKey is OUEXPKDWHKAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-5-2-1-3-8-4-6-12-9(8)7-11/h4,6-7H,2,5H2.
What are the key properties of 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde?
3-(4-bromobut-1-ynyl)furan-2-carbaldehyde has a molecular weight of 227.06 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)furan-2-carbaldehyde is sourced from PubChem (CID 170465496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).