2-(3-bromophenyl)-4-methylpentanal

C12H15BrO — CID 83844088

IUPAC2-(3-bromophenyl)-4-methylpentanal
SMILESCC(C)CC(C=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO/c1-9(2)6-11(8-14)10-4-3-5-12(13)7-10/h3-5,7-9,11H,6H2,1-2H3
InChIKeyKAOHXPAGRQPHEC-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.78
Rot. Bonds4

About 2-(3-bromophenyl)-4-methylpentanal

2-(3-bromophenyl)-4-methylpentanal (PubChem CID 83844088) has the molecular formula C12H15BrO and a molecular weight of 255.16 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-methylpentanal.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-methylpentanal
PubChem CID83844088
Molecular FormulaC12H15BrO
Molecular Weight255.16 g/mol
Exact Mass254.03
IUPAC Name2-(3-bromophenyl)-4-methylpentanal
SMILESCC(C)CC(C=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO/c1-9(2)6-11(8-14)10-4-3-5-12(13)7-10/h3-5,7-9,11H,6H2,1-2H3
InChIKeyKAOHXPAGRQPHEC-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4-methylpentanal 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

2-(3-bromophenyl)butanal
CID 83839920
2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
4-(3-bromophenyl)pentan-2-amine
CID 83912731
1-(3-bromophenyl)-1-N-methyl-1-N-(4-methylpentan-2-yl)butane-1,2-diamine
CID 63404525
1-bromo-3-[(2R)-but-3-en-2-yl]benzene
CID 42611824
2-(3-bromophenyl)propane-1-thiol
CID 115038075
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
2-(5-bromothiophen-2-yl)-4-methylpentanal
CID 83844459
2-(3-bromophenyl)-4-methylpentanoyl azide
CID 86653435
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene
CID 88966479

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-methylpentanal?
The IUPAC name of 2-(3-bromophenyl)-4-methylpentanal (CID 83844088) is 2-(3-bromophenyl)-4-methylpentanal.
What is the SMILES notation for 2-(3-bromophenyl)-4-methylpentanal?
The canonical SMILES for 2-(3-bromophenyl)-4-methylpentanal is CC(C)CC(C=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-methylpentanal?
The InChIKey is KAOHXPAGRQPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-9(2)6-11(8-14)10-4-3-5-12(13)7-10/h3-5,7-9,11H,6H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-4-methylpentanal?
2-(3-bromophenyl)-4-methylpentanal has a molecular weight of 255.16 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-methylpentanal is sourced from PubChem (CID 83844088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).