N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide

C13H14BrN3O2 — CID 129381790

IUPACN-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
SMILESC[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-9(6-7-15)17(2)13(19)12(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyNPOSYYNWFMINLM-VIFPVBQESA-N
MW324.18 g/mol
LogP2.15
Rot. Bonds3

About N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide

N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide (PubChem CID 129381790) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
PubChem CID129381790
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
SMILESC[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-9(6-7-15)17(2)13(19)12(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyNPOSYYNWFMINLM-VIFPVBQESA-N
XLogP2.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.15
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'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
CID 119044037
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
N-(3-bromophenyl)-N',N'-dipropyloxamide
CID 47335979
N-(2-chloro-4-methylphenyl)-N'-[(2R)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381802
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 119044033
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
N'-[(2S)-1-cyanopropan-2-yl]-N-(1H-indol-4-yl)-N'-methyloxamide
CID 99632176
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide (CID 129381790) is N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide is C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide?
The InChIKey is NPOSYYNWFMINLM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(6-7-15)17(2)13(19)12(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide?
N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide has a molecular weight of 324.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide is sourced from PubChem (CID 129381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).