3-(4-bromo-3-methylphenyl)-2-methylpropanal

C11H13BrO — CID 91884262

IUPAC3-(4-bromo-3-methylphenyl)-2-methylpropanal
SMILESCc1cc(CC(C)C=O)ccc1Br
InChIInChI=1S/C11H13BrO/c1-8(7-13)5-10-3-4-11(12)9(2)6-10/h3-4,6-8H,5H2,1-2H3
InChIKeyMCINGLGZRKXZPU-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.14
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-2-methylpropanal

3-(4-bromo-3-methylphenyl)-2-methylpropanal (PubChem CID 91884262) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-methylpropanal
PubChem CID91884262
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name3-(4-bromo-3-methylphenyl)-2-methylpropanal
SMILESCc1cc(CC(C)C=O)ccc1Br
InChIInChI=1S/C11H13BrO/c1-8(7-13)5-10-3-4-11(12)9(2)6-10/h3-4,6-8H,5H2,1-2H3
InChIKeyMCINGLGZRKXZPU-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
3-(4-bromo-3-methylphenyl)-2-chloropropanoic acid
CID 82054766
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884332
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
3-(1-benzofuran-5-yl)-2-methylpropanal
CID 83829075

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-methylpropanal?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-methylpropanal (CID 91884262) is 3-(4-bromo-3-methylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-methylpropanal is Cc1cc(CC(C)C=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-methylpropanal?
The InChIKey is MCINGLGZRKXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-8(7-13)5-10-3-4-11(12)9(2)6-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-methylpropanal?
3-(4-bromo-3-methylphenyl)-2-methylpropanal has a molecular weight of 241.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-methylpropanal is sourced from PubChem (CID 91884262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).