2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide

C12H13Br2NO2 — CID 102494269

IUPAC2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide
SMILESCc1ccc(NC(=O)C(Br)C(=O)CBr)c(C)c1
InChIInChI=1S/C12H13Br2NO2/c1-7-3-4-9(8(2)5-7)15-12(17)11(14)10(16)6-13/h3-5,11H,6H2,1-2H3,(H,15,17)
InChIKeyJCWARJULWLADAK-UHFFFAOYSA-N
MW363.05 g/mol
LogP2.97
Rot. Bonds4

About 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide

2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide (PubChem CID 102494269) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide
PubChem CID102494269
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Name2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide
SMILESCc1ccc(NC(=O)C(Br)C(=O)CBr)c(C)c1
InChIInChI=1S/C12H13Br2NO2/c1-7-3-4-9(8(2)5-7)15-12(17)11(14)10(16)6-13/h3-5,11H,6H2,1-2H3,(H,15,17)
InChIKeyJCWARJULWLADAK-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717
2-amino-N-(2,4-dimethylphenyl)-3-methoxypropanamide
CID 81082397
1-(5-bromofuran-2-yl)-3-(2,4-dimethylphenyl)urea
CID 108872887
2-(4-bromophenyl)-N-(2,4-dimethylphenyl)acetamide
CID 2600129
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
N-(2,4-dimethylphenyl)carbamoyl fluoride
CID 88833294
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
N-(2,4-dimethylphenyl)-2-(3-methylanilino)propanamide
CID 46757367
1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
CID 97180603
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide?
The IUPAC name of 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide (CID 102494269) is 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide?
The canonical SMILES for 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide is Cc1ccc(NC(=O)C(Br)C(=O)CBr)c(C)c1.
What is the InChIKey of 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide?
The InChIKey is JCWARJULWLADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-7-3-4-9(8(2)5-7)15-12(17)11(14)10(16)6-13/h3-5,11H,6H2,1-2H3,(H,15,17).
What are the key properties of 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide?
2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide has a molecular weight of 363.05 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(2,4-dimethylphenyl)-3-oxobutanamide is sourced from PubChem (CID 102494269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).