4-(2-bromopropanoyl)-2-methylbenzaldehyde

C11H11BrO2 — CID 130851553

IUPAC4-(2-bromopropanoyl)-2-methylbenzaldehyde
SMILESCc1cc(C(=O)C(C)Br)ccc1C=O
InChIInChI=1S/C11H11BrO2/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-6,8H,1-2H3
InChIKeyBBRSVJFWNCMDMF-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.77
Rot. Bonds3

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

4-(2-bromopropanoyl)-2-methylbenzaldehyde (PubChem CID 130851553) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 4-(2-bromopropanoyl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2-bromopropanoyl)-2-methylbenzaldehyde
PubChem CID130851553
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name4-(2-bromopropanoyl)-2-methylbenzaldehyde
SMILESCc1cc(C(=O)C(C)Br)ccc1C=O
InChIInChI=1S/C11H11BrO2/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-6,8H,1-2H3
InChIKeyBBRSVJFWNCMDMF-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropanoyl)-2-methylbenzaldehyde?
The IUPAC name of 4-(2-bromopropanoyl)-2-methylbenzaldehyde (CID 130851553) is 4-(2-bromopropanoyl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(2-bromopropanoyl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(2-bromopropanoyl)-2-methylbenzaldehyde is Cc1cc(C(=O)C(C)Br)ccc1C=O.
What is the InChIKey of 4-(2-bromopropanoyl)-2-methylbenzaldehyde?
The InChIKey is BBRSVJFWNCMDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-6,8H,1-2H3.
What are the key properties of 4-(2-bromopropanoyl)-2-methylbenzaldehyde?
4-(2-bromopropanoyl)-2-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 4-(2-bromopropanoyl)-2-methylbenzaldehyde is sourced from PubChem (CID 130851553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).