4-bromo-3-methylbenzaldehyde

C8H7BrO — CID 10921521

IUPAC4-bromo-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Br
InChIInChI=1S/C8H7BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
InChIKeyYBXGUHGVNUFFJU-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.57
Rot. Bonds1

About 4-bromo-3-methylbenzaldehyde

4-bromo-3-methylbenzaldehyde (PubChem CID 10921521) has the molecular formula C8H7BrO and a molecular weight of 199.05 g/mol. Its IUPAC name is 4-bromo-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-3-methylbenzaldehyde
PubChem CID10921521
Molecular FormulaC8H7BrO
Molecular Weight199.05 g/mol
Exact Mass197.97
IUPAC Name4-bromo-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Br
InChIInChI=1S/C8H7BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
InChIKeyYBXGUHGVNUFFJU-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 4-bromo-3-methylbenzaldehyde?
The IUPAC name of 4-bromo-3-methylbenzaldehyde (CID 10921521) is 4-bromo-3-methylbenzaldehyde.
What is the SMILES notation for 4-bromo-3-methylbenzaldehyde?
The canonical SMILES for 4-bromo-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Br.
What is the InChIKey of 4-bromo-3-methylbenzaldehyde?
The InChIKey is YBXGUHGVNUFFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3.
What are the key properties of 4-bromo-3-methylbenzaldehyde?
4-bromo-3-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 4-bromo-3-methylbenzaldehyde is sourced from PubChem (CID 10921521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).