4-(bromomethyl)-3-methylbenzaldehyde

C9H9BrO — CID 134217544

IUPAC4-(bromomethyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CBr
InChIInChI=1S/C9H9BrO/c1-7-4-8(6-11)2-3-9(7)5-10/h2-4,6H,5H2,1H3
InChIKeyIORPDGMQITYWKE-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.70
Rot. Bonds2

About 4-(bromomethyl)-3-methylbenzaldehyde

4-(bromomethyl)-3-methylbenzaldehyde (PubChem CID 134217544) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 4-(bromomethyl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-3-methylbenzaldehyde
PubChem CID134217544
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name4-(bromomethyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CBr
InChIInChI=1S/C9H9BrO/c1-7-4-8(6-11)2-3-9(7)5-10/h2-4,6H,5H2,1H3
InChIKeyIORPDGMQITYWKE-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-3-methylbenzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-(bromomethyl)-4-fluorobenzaldehyde;ethane
CID 145351644
4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde
CID 138510701
3-methyl-4-(pyridin-4-ylmethyl)benzaldehyde
CID 81447720
4-amino-3-methylbenzaldehyde;butane;ethane
CID 143664770
CID 142080212
CID 142080212
N-(4-formyl-2-methylphenyl)formamide
CID 144615218
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde
CID 123618888
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669
3-chloro-4-(2-methylpropyl)benzaldehyde
CID 86715140
4-ethynyl-3-methylbenzaldehyde
CID 20668704
2-(bromomethyl)-4-ethenyl-1-methylbenzene
CID 139992255

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-methylbenzaldehyde?
The IUPAC name of 4-(bromomethyl)-3-methylbenzaldehyde (CID 134217544) is 4-(bromomethyl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(bromomethyl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(bromomethyl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-3-methylbenzaldehyde?
The InChIKey is IORPDGMQITYWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-7-4-8(6-11)2-3-9(7)5-10/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-3-methylbenzaldehyde?
4-(bromomethyl)-3-methylbenzaldehyde has a molecular weight of 213.07 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-methylbenzaldehyde is sourced from PubChem (CID 134217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).