N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide

C12H14BrNO2 — CID 115176509

IUPACN-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-9(15)8-12(16)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeyPLBFPMVMFWTHLA-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.09
Rot. Bonds5

About N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide

N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide (PubChem CID 115176509) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
PubChem CID115176509
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC NameN-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-9(15)8-12(16)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeyPLBFPMVMFWTHLA-UHFFFAOYSA-N
XLogP2.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.09
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-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
CID 115176502
N-[2-(4-bromophenyl)ethyl]-3-hydroxypropanamide
CID 115139262
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
CID 119709695
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
1-[2-(4-bromophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910473
N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide
CID 94701975
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
CID 110478022
2-(4-bromophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]acetamide
CID 112993255
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide (CID 115176509) is N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide?
The InChIKey is PLBFPMVMFWTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(15)8-12(16)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H,14,16).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide?
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide has a molecular weight of 284.15 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 115176509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).