acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile

C22H20BrN5O2 — CID 158152737

IUPACacetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile
SMILESCC(N)=O.Cc1ncc(-c2ccc(C#N)cc2)[nH]1.N#Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C11H9N3.C9H6BrNO.C2H5NO/c1-8-13-7-11(14-8)10-4-2-9(6-12)3-5-10;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h2-5,7H,1H3,(H,13,14);1-4H,5H2;1H3,(H2,3,4)
InChIKeyFVHWSVGIATVLKZ-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.88
Rot. Bonds3

About acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile

acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile (PubChem CID 158152737) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile.

Molecular Properties

Compound Nameacetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile
PubChem CID158152737
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Nameacetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile
SMILESCC(N)=O.Cc1ncc(-c2ccc(C#N)cc2)[nH]1.N#Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C11H9N3.C9H6BrNO.C2H5NO/c1-8-13-7-11(14-8)10-4-2-9(6-12)3-5-10;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h2-5,7H,1H3,(H,13,14);1-4H,5H2;1H3,(H2,3,4)
InChIKeyFVHWSVGIATVLKZ-UHFFFAOYSA-N
XLogP3.88
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
4-[4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3235310
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
trans-4-[4-(3-bromo-phenyl)-1H-imidazol-2-yl]-cyclohexane-carboxylic acid (2-oxo-propyl) amide
CID 11315661
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)benzamide
CID 11742693
(S)-3-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzamide
CID 44590156
(4-fluorophenyl)-[2-(4-methylphenyl)-1H-imidazol-5-yl]methanone
CID 49787838
(4-fluorophenyl)(2-(p-tolyl)-1H-imidazol-5-yl)methanone hydrochloride
CID 49788059
(4-methylphenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanone
CID 11087037
(S)-3-(4-acetylphenyl)-2-amino-1-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 10389718
(S)-N-(1-(5-(4-cyanophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589670

Frequently Asked Questions

What is the IUPAC name of acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile?
The IUPAC name of acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile (CID 158152737) is acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile.
What is the SMILES notation for acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile?
The canonical SMILES for acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile is CC(N)=O.Cc1ncc(-c2ccc(C#N)cc2)[nH]1.N#Cc1ccc(C(=O)CBr)cc1.
What is the InChIKey of acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile?
The InChIKey is FVHWSVGIATVLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3.C9H6BrNO.C2H5NO/c1-8-13-7-11(14-8)10-4-2-9(6-12)3-5-10;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h2-5,7H,1H3,(H,13,14);1-4H,5H2;1H3,(H2,3,4).
What are the key properties of acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile?
acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile has a molecular weight of 466.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;4-(2-bromoacetyl)benzonitrile;4-(2-methyl-1H-imidazol-5-yl)benzonitrile is sourced from PubChem (CID 158152737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).