2-(2-bromopropanoyl)-4-methylbenzaldehyde

C11H11BrO2 — CID 130855044

IUPAC2-(2-bromopropanoyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(C(=O)C(C)Br)c1
InChIInChI=1S/C11H11BrO2/c1-7-3-4-9(6-13)10(5-7)11(14)8(2)12/h3-6,8H,1-2H3
InChIKeyYOKUJCSKRVNROG-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.77
Rot. Bonds3

About 2-(2-bromopropanoyl)-4-methylbenzaldehyde

2-(2-bromopropanoyl)-4-methylbenzaldehyde (PubChem CID 130855044) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 2-(2-bromopropanoyl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-(2-bromopropanoyl)-4-methylbenzaldehyde
PubChem CID130855044
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name2-(2-bromopropanoyl)-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(C(=O)C(C)Br)c1
InChIInChI=1S/C11H11BrO2/c1-7-3-4-9(6-13)10(5-7)11(14)8(2)12/h3-6,8H,1-2H3
InChIKeyYOKUJCSKRVNROG-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
(E)-3-[2-(2-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134617029
2-bromo-5-(2-bromopropanoyl)benzaldehyde
CID 130894877
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
3-(2-formyl-4-methylphenyl)-2-methylpropanoic acid
CID 117294712
2-iodyl-4-methylbenzaldehyde
CID 172555476
2-bromo-1-(5-fluoro-7-methylnaphthalen-1-yl)propan-1-one
CID 143275032
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
CID 143927164
CID 143927164
2-bromo-1-(4-methyl-2-pyridinyl)propan-1-one
CID 71428246

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyl)-4-methylbenzaldehyde?
The IUPAC name of 2-(2-bromopropanoyl)-4-methylbenzaldehyde (CID 130855044) is 2-(2-bromopropanoyl)-4-methylbenzaldehyde.
What is the SMILES notation for 2-(2-bromopropanoyl)-4-methylbenzaldehyde?
The canonical SMILES for 2-(2-bromopropanoyl)-4-methylbenzaldehyde is Cc1ccc(C=O)c(C(=O)C(C)Br)c1.
What is the InChIKey of 2-(2-bromopropanoyl)-4-methylbenzaldehyde?
The InChIKey is YOKUJCSKRVNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-7-3-4-9(6-13)10(5-7)11(14)8(2)12/h3-6,8H,1-2H3.
What are the key properties of 2-(2-bromopropanoyl)-4-methylbenzaldehyde?
2-(2-bromopropanoyl)-4-methylbenzaldehyde has a molecular weight of 255.11 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyl)-4-methylbenzaldehyde is sourced from PubChem (CID 130855044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).