2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal

C10H9Br2ClO — CID 62393738

IUPAC2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal
SMILESCc1cc(Br)c(CC(Cl)C=O)c(Br)c1
InChIInChI=1S/C10H9Br2ClO/c1-6-2-9(11)8(10(12)3-6)4-7(13)5-14/h2-3,5,7H,4H2,1H3
InChIKeyPDLBGWHKZVTPDK-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal

2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal (PubChem CID 62393738) has the molecular formula C10H9Br2ClO and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal.

Molecular Properties

Compound Name2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal
PubChem CID62393738
Molecular FormulaC10H9Br2ClO
Molecular Weight340.44 g/mol
Exact Mass337.87
IUPAC Name2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal
SMILESCc1cc(Br)c(CC(Cl)C=O)c(Br)c1
InChIInChI=1S/C10H9Br2ClO/c1-6-2-9(11)8(10(12)3-6)4-7(13)5-14/h2-3,5,7H,4H2,1H3
InChIKeyPDLBGWHKZVTPDK-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal?
The IUPAC name of 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal (CID 62393738) is 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal.
What is the SMILES notation for 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal?
The canonical SMILES for 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal is Cc1cc(Br)c(CC(Cl)C=O)c(Br)c1.
What is the InChIKey of 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal?
The InChIKey is PDLBGWHKZVTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2ClO/c1-6-2-9(11)8(10(12)3-6)4-7(13)5-14/h2-3,5,7H,4H2,1H3.
What are the key properties of 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal?
2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal has a molecular weight of 340.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal is sourced from PubChem (CID 62393738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).