3,5-dibromo-4-butoxybenzaldehyde

C11H12Br2O2 — CID 103601560

IUPAC3,5-dibromo-4-butoxybenzaldehyde
SMILESCCCCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C11H12Br2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3
InChIKeyUXIZNHFGQVURDS-UHFFFAOYSA-N
MW336.02 g/mol
LogP4.20
Rot. Bonds5

About 3,5-dibromo-4-butoxybenzaldehyde

3,5-dibromo-4-butoxybenzaldehyde (PubChem CID 103601560) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 3,5-dibromo-4-butoxybenzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-butoxybenzaldehyde
PubChem CID103601560
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name3,5-dibromo-4-butoxybenzaldehyde
SMILESCCCCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C11H12Br2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3
InChIKeyUXIZNHFGQVURDS-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 54.20
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'}

Analyze 3,5-dibromo-4-butoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-butoxybenzaldehyde?
The IUPAC name of 3,5-dibromo-4-butoxybenzaldehyde (CID 103601560) is 3,5-dibromo-4-butoxybenzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-butoxybenzaldehyde?
The canonical SMILES for 3,5-dibromo-4-butoxybenzaldehyde is CCCCOc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-butoxybenzaldehyde?
The InChIKey is UXIZNHFGQVURDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-2-3-4-15-11-9(12)5-8(7-14)6-10(11)13/h5-7H,2-4H2,1H3.
What are the key properties of 3,5-dibromo-4-butoxybenzaldehyde?
3,5-dibromo-4-butoxybenzaldehyde has a molecular weight of 336.02 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-butoxybenzaldehyde is sourced from PubChem (CID 103601560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).