4-bromo-N-(4-methylphenyl)-3-oxobutanamide

C11H12BrNO2 — CID 15567330

IUPAC4-bromo-N-(4-methylphenyl)-3-oxobutanamide
SMILESCc1ccc(NC(=O)CC(=O)CBr)cc1
InChIInChI=1S/C11H12BrNO2/c1-8-2-4-9(5-3-8)13-11(15)6-10(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyGRQLXTKAQLNDMY-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.29
Rot. Bonds4

About 4-bromo-N-(4-methylphenyl)-3-oxobutanamide

4-bromo-N-(4-methylphenyl)-3-oxobutanamide (PubChem CID 15567330) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-bromo-N-(4-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name4-bromo-N-(4-methylphenyl)-3-oxobutanamide
PubChem CID15567330
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name4-bromo-N-(4-methylphenyl)-3-oxobutanamide
SMILESCc1ccc(NC(=O)CC(=O)CBr)cc1
InChIInChI=1S/C11H12BrNO2/c1-8-2-4-9(5-3-8)13-11(15)6-10(14)7-12/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyGRQLXTKAQLNDMY-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.29
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

2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
lead(2+);bis(2-(4-methylanilino)-2-oxoethanethiolate)
CID 6095733
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
2-(diethylamino)-N-(4-methylphenyl)acetamide
CID 26382
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
CID 18543497
2-(diethylamino)-N-(4-methylphenyl)acetamide;hydrochloride
CID 138397911
3-(dimethylamino)-3-imino-N-(4-methylphenyl)propanamide
CID 574839
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
2-bromo-N-(4-methylphenyl)ethanethioamide
CID 22464911
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methylphenyl)-3-oxobutanamide?
The IUPAC name of 4-bromo-N-(4-methylphenyl)-3-oxobutanamide (CID 15567330) is 4-bromo-N-(4-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 4-bromo-N-(4-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 4-bromo-N-(4-methylphenyl)-3-oxobutanamide is Cc1ccc(NC(=O)CC(=O)CBr)cc1.
What is the InChIKey of 4-bromo-N-(4-methylphenyl)-3-oxobutanamide?
The InChIKey is GRQLXTKAQLNDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8-2-4-9(5-3-8)13-11(15)6-10(14)7-12/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 4-bromo-N-(4-methylphenyl)-3-oxobutanamide?
4-bromo-N-(4-methylphenyl)-3-oxobutanamide has a molecular weight of 270.13 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 15567330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).