3-bromo-4-methylbenzaldehyde

C8H7BrO — CID 816765

IUPAC3-bromo-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1Br
InChIInChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
InChIKeyWTXXUAHMTVAQHW-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.57
Rot. Bonds1

About 3-bromo-4-methylbenzaldehyde

3-bromo-4-methylbenzaldehyde (PubChem CID 816765) has the molecular formula C8H7BrO and a molecular weight of 199.05 g/mol. Its IUPAC name is 3-bromo-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-methylbenzaldehyde
PubChem CID816765
Molecular FormulaC8H7BrO
Molecular Weight199.05 g/mol
Exact Mass197.97
IUPAC Name3-bromo-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1Br
InChIInChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
InChIKeyWTXXUAHMTVAQHW-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylbenzaldehyde?
The IUPAC name of 3-bromo-4-methylbenzaldehyde (CID 816765) is 3-bromo-4-methylbenzaldehyde.
What is the SMILES notation for 3-bromo-4-methylbenzaldehyde?
The canonical SMILES for 3-bromo-4-methylbenzaldehyde is Cc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-methylbenzaldehyde?
The InChIKey is WTXXUAHMTVAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3.
What are the key properties of 3-bromo-4-methylbenzaldehyde?
3-bromo-4-methylbenzaldehyde has a molecular weight of 199.05 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylbenzaldehyde is sourced from PubChem (CID 816765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).