3-bromo-5-chloro-2,6-dimethylbenzaldehyde

C9H8BrClO — CID 84737534

IUPAC3-bromo-5-chloro-2,6-dimethylbenzaldehyde
SMILESCc1c(Cl)cc(Br)c(C)c1C=O
InChIInChI=1S/C9H8BrClO/c1-5-7(4-12)6(2)9(11)3-8(5)10/h3-4H,1-2H3
InChIKeyAGNBXGYWHFNXCN-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.53
Rot. Bonds1

About 3-bromo-5-chloro-2,6-dimethylbenzaldehyde

3-bromo-5-chloro-2,6-dimethylbenzaldehyde (PubChem CID 84737534) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-bromo-5-chloro-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-chloro-2,6-dimethylbenzaldehyde
PubChem CID84737534
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-bromo-5-chloro-2,6-dimethylbenzaldehyde
SMILESCc1c(Cl)cc(Br)c(C)c1C=O
InChIInChI=1S/C9H8BrClO/c1-5-7(4-12)6(2)9(11)3-8(5)10/h3-4H,1-2H3
InChIKeyAGNBXGYWHFNXCN-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-fluoro-2,6-dimethylbenzaldehyde
CID 84732821
2-bromo-6-chloro-4-methylbenzaldehyde
CID 131261147
2-bromo-4-chloro-6-fluoro-3-methylbenzaldehyde
CID 139346154
1-bromo-3,5-dichloro-2-methylbenzene
CID 10263661
2,4-dibromo-6-methylbenzaldehyde
CID 102195216
2,6-dibromo-4-methylbenzaldehyde;1,3-dibromo-5-methylbenzene
CID 162025130
6-bromo-4-chloro-3-ethyl-2-fluorobenzaldehyde
CID 155413959
(3-bromo-5-chloro-2,6-dimethylphenyl)methanol
CID 84803777
5-bromo-4-chloro-2-methylbenzaldehyde
CID 84796500
5-bromo-2-methoxy-6-methyl-3-propan-2-ylbenzaldehyde
CID 84712956
1,5-dichloro-2,3,4-trimethylbenzene
CID 21488192
2,5-dibromo-3,6-dimethylterephthalaldehyde
CID 10936093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2,6-dimethylbenzaldehyde?
The IUPAC name of 3-bromo-5-chloro-2,6-dimethylbenzaldehyde (CID 84737534) is 3-bromo-5-chloro-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 3-bromo-5-chloro-2,6-dimethylbenzaldehyde?
The canonical SMILES for 3-bromo-5-chloro-2,6-dimethylbenzaldehyde is Cc1c(Cl)cc(Br)c(C)c1C=O.
What is the InChIKey of 3-bromo-5-chloro-2,6-dimethylbenzaldehyde?
The InChIKey is AGNBXGYWHFNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-5-7(4-12)6(2)9(11)3-8(5)10/h3-4H,1-2H3.
What are the key properties of 3-bromo-5-chloro-2,6-dimethylbenzaldehyde?
3-bromo-5-chloro-2,6-dimethylbenzaldehyde has a molecular weight of 247.52 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 84737534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).