2-bromo-4-(4-bromobutyl)benzaldehyde

C11H12Br2O — CID 18374470

IUPAC2-bromo-4-(4-bromobutyl)benzaldehyde
SMILESO=Cc1ccc(CCCCBr)cc1Br
InChIInChI=1S/C11H12Br2O/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7-8H,1-3,6H2
InChIKeyUAKDMOQWAYQSNK-UHFFFAOYSA-N
MW320.02 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-4-(4-bromobutyl)benzaldehyde

2-bromo-4-(4-bromobutyl)benzaldehyde (PubChem CID 18374470) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is 2-bromo-4-(4-bromobutyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(4-bromobutyl)benzaldehyde
PubChem CID18374470
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name2-bromo-4-(4-bromobutyl)benzaldehyde
SMILESO=Cc1ccc(CCCCBr)cc1Br
InChIInChI=1S/C11H12Br2O/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7-8H,1-3,6H2
InChIKeyUAKDMOQWAYQSNK-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-bromobutyl)benzaldehyde?
The IUPAC name of 2-bromo-4-(4-bromobutyl)benzaldehyde (CID 18374470) is 2-bromo-4-(4-bromobutyl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(4-bromobutyl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(4-bromobutyl)benzaldehyde is O=Cc1ccc(CCCCBr)cc1Br.
What is the InChIKey of 2-bromo-4-(4-bromobutyl)benzaldehyde?
The InChIKey is UAKDMOQWAYQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O/c12-6-2-1-3-9-4-5-10(8-14)11(13)7-9/h4-5,7-8H,1-3,6H2.
What are the key properties of 2-bromo-4-(4-bromobutyl)benzaldehyde?
2-bromo-4-(4-bromobutyl)benzaldehyde has a molecular weight of 320.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-bromobutyl)benzaldehyde is sourced from PubChem (CID 18374470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).