4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde

C10H8BrClO2 — CID 86193715

IUPAC4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde
SMILESO=Cc1cc(Br)c(C#CCCCCl)o1
InChIInChI=1S/C10H8BrClO2/c11-9-6-8(7-13)14-10(9)4-2-1-3-5-12/h6-7H,1,3,5H2
InChIKeyGEARYKJRMGHRHQ-UHFFFAOYSA-N
MW275.53 g/mol
LogP3.23
Rot. Bonds3

About 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde

4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde (PubChem CID 86193715) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde
PubChem CID86193715
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde
SMILESO=Cc1cc(Br)c(C#CCCCCl)o1
InChIInChI=1S/C10H8BrClO2/c11-9-6-8(7-13)14-10(9)4-2-1-3-5-12/h6-7H,1,3,5H2
InChIKeyGEARYKJRMGHRHQ-UHFFFAOYSA-N
XLogP3.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde?
The IUPAC name of 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde (CID 86193715) is 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde.
What is the SMILES notation for 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde?
The canonical SMILES for 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde is O=Cc1cc(Br)c(C#CCCCCl)o1.
What is the InChIKey of 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde?
The InChIKey is GEARYKJRMGHRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO2/c11-9-6-8(7-13)14-10(9)4-2-1-3-5-12/h6-7H,1,3,5H2.
What are the key properties of 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde?
4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde has a molecular weight of 275.53 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(5-chloropent-1-ynyl)furan-2-carbaldehyde is sourced from PubChem (CID 86193715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).