N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide

C13H13BrFN3O2 — CID 119044037

IUPACN-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
SMILESCC(CC#N)N(C)C(=O)C(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFN3O2/c1-8(5-6-16)18(2)13(20)12(19)17-11-7-9(15)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,17,19)
InChIKeyWKVJRKKOHQCYKL-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.29
Rot. Bonds3

About N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide

N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide (PubChem CID 119044037) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
PubChem CID119044037
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC NameN-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
SMILESCC(CC#N)N(C)C(=O)C(=O)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H13BrFN3O2/c1-8(5-6-16)18(2)13(20)12(19)17-11-7-9(15)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,17,19)
InChIKeyWKVJRKKOHQCYKL-UHFFFAOYSA-N
XLogP2.29
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381790
N-(2-chloro-4-methylphenyl)-N'-[(2R)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381802
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
N'-[(2S)-1-cyanopropan-2-yl]-N-(1H-indol-4-yl)-N'-methyloxamide
CID 99632176
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 119044033
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]oxamide
CID 129381763
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide (CID 119044037) is N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide is CC(CC#N)N(C)C(=O)C(=O)Nc1cc(F)ccc1Br.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide?
The InChIKey is WKVJRKKOHQCYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-8(5-6-16)18(2)13(20)12(19)17-11-7-9(15)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,17,19).
What are the key properties of N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide?
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide has a molecular weight of 342.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide is sourced from PubChem (CID 119044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).