3-bromo-2-(5-chloro-2-methylphenyl)propanal

C10H10BrClO — CID 174483830

IUPAC3-bromo-2-(5-chloro-2-methylphenyl)propanal
SMILESCc1ccc(Cl)cc1C(C=O)CBr
InChIInChI=1S/C10H10BrClO/c1-7-2-3-9(12)4-10(7)8(5-11)6-13/h2-4,6,8H,5H2,1H3
InChIKeyWMHDCLUYNAAFNK-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.33
Rot. Bonds3

About 3-bromo-2-(5-chloro-2-methylphenyl)propanal

3-bromo-2-(5-chloro-2-methylphenyl)propanal (PubChem CID 174483830) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 3-bromo-2-(5-chloro-2-methylphenyl)propanal.

Molecular Properties

Compound Name3-bromo-2-(5-chloro-2-methylphenyl)propanal
PubChem CID174483830
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name3-bromo-2-(5-chloro-2-methylphenyl)propanal
SMILESCc1ccc(Cl)cc1C(C=O)CBr
InChIInChI=1S/C10H10BrClO/c1-7-2-3-9(12)4-10(7)8(5-11)6-13/h2-4,6,8H,5H2,1H3
InChIKeyWMHDCLUYNAAFNK-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.33
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'}

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Related Compounds

2-(5-chloro-2-methylphenyl)propanal
CID 174483825
(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal
CID 164580052
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
(1R,2R)-2-amino-1-(5-chloro-2-methylphenyl)butan-1-ol
CID 130898767
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837
(1R,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130778314
(1S,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130742251
1-(5-chloro-2-methylphenyl)decan-1-ol
CID 115783029
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821957
4-chloro-2-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 82891392
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
1-[bromo-(5-chloro-2-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(5-chloro-2-methylphenyl)propanal?
The IUPAC name of 3-bromo-2-(5-chloro-2-methylphenyl)propanal (CID 174483830) is 3-bromo-2-(5-chloro-2-methylphenyl)propanal.
What is the SMILES notation for 3-bromo-2-(5-chloro-2-methylphenyl)propanal?
The canonical SMILES for 3-bromo-2-(5-chloro-2-methylphenyl)propanal is Cc1ccc(Cl)cc1C(C=O)CBr.
What is the InChIKey of 3-bromo-2-(5-chloro-2-methylphenyl)propanal?
The InChIKey is WMHDCLUYNAAFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-7-2-3-9(12)4-10(7)8(5-11)6-13/h2-4,6,8H,5H2,1H3.
What are the key properties of 3-bromo-2-(5-chloro-2-methylphenyl)propanal?
3-bromo-2-(5-chloro-2-methylphenyl)propanal has a molecular weight of 261.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(5-chloro-2-methylphenyl)propanal is sourced from PubChem (CID 174483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).