N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide

C12H14BrNO2 — CID 115176428

IUPACN-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-11(13)6-10(8)7-14-12(16)5-9(2)15/h3-4,6H,5,7H2,1-2H3,(H,14,16)
InChIKeyYEGJIPHTTPSMBY-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.35
Rot. Bonds4

About N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide

N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide (PubChem CID 115176428) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
PubChem CID115176428
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-11(13)6-10(8)7-14-12(16)5-9(2)15/h3-4,6H,5,7H2,1-2H3,(H,14,16)
InChIKeyYEGJIPHTTPSMBY-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
N-[(5-bromo-2-methylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110787166
2-(5-bromo-2-methylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 110774439
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
N-[(5-bromo-2-methylphenyl)methyl]-4-oxocyclohexane-1-carboxamide
CID 115150434
N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide (CID 115176428) is N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1cc(Br)ccc1C.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide?
The InChIKey is YEGJIPHTTPSMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-3-4-11(13)6-10(8)7-14-12(16)5-9(2)15/h3-4,6H,5,7H2,1-2H3,(H,14,16).
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide?
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide has a molecular weight of 284.15 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 115176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).