N-(4-bromophenyl)-3-oxopropanamide

C9H8BrNO2 — CID 175023149

IUPACN-(4-bromophenyl)-3-oxopropanamide
SMILESO=CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2/c10-7-1-3-8(4-2-7)11-9(13)5-6-12/h1-4,6H,5H2,(H,11,13)
InChIKeyIJYLDUHCCDDRNY-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.98
Rot. Bonds3

About N-(4-bromophenyl)-3-oxopropanamide

N-(4-bromophenyl)-3-oxopropanamide (PubChem CID 175023149) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-oxopropanamide
PubChem CID175023149
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC NameN-(4-bromophenyl)-3-oxopropanamide
SMILESO=CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2/c10-7-1-3-8(4-2-7)11-9(13)5-6-12/h1-4,6H,5H2,(H,11,13)
InChIKeyIJYLDUHCCDDRNY-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromoanilino)-2-oxoethanesulfinic acid
CID 175057456
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
N'-(4-bromophenyl)propanediamide
CID 15154636
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
N-(4-bromophenyl)-2-(2,2-dimethylhydrazinyl)acetamide
CID 83014365
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
CID 873458
(4-bromophenyl)urea
CID 16074

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-oxopropanamide?
The IUPAC name of N-(4-bromophenyl)-3-oxopropanamide (CID 175023149) is N-(4-bromophenyl)-3-oxopropanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-oxopropanamide?
The canonical SMILES for N-(4-bromophenyl)-3-oxopropanamide is O=CCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-oxopropanamide?
The InChIKey is IJYLDUHCCDDRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-1-3-8(4-2-7)11-9(13)5-6-12/h1-4,6H,5H2,(H,11,13).
What are the key properties of N-(4-bromophenyl)-3-oxopropanamide?
N-(4-bromophenyl)-3-oxopropanamide has a molecular weight of 242.07 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-oxopropanamide is sourced from PubChem (CID 175023149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).