acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide

C20H18Br2N4O4 — CID 159564132

IUPACacetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide
SMILESCC(=O)Nc1ccc(Br)c(C#N)c1.CC(=O)OC(C)=O.N#Cc1cc(N)ccc1Br
InChIInChI=1S/C9H7BrN2O.C7H5BrN2.C4H6O3/c1-6(13)12-8-2-3-9(10)7(4-8)5-11;8-7-2-1-6(10)3-5(7)4-9;1-3(5)7-4(2)6/h2-4H,1H3,(H,12,13);1-3H,10H2;1-2H3
InChIKeyMGZKJQLGDMFMFB-UHFFFAOYSA-N
MW538.20 g/mol
LogP4.28
Rot. Bonds1

About acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide

acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide (PubChem CID 159564132) has the molecular formula C20H18Br2N4O4 and a molecular weight of 538.20 g/mol. Its IUPAC name is acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide.

Molecular Properties

Compound Nameacetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide
PubChem CID159564132
Molecular FormulaC20H18Br2N4O4
Molecular Weight538.20 g/mol
Exact Mass535.97
IUPAC Nameacetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide
SMILESCC(=O)Nc1ccc(Br)c(C#N)c1.CC(=O)OC(C)=O.N#Cc1cc(N)ccc1Br
InChIInChI=1S/C9H7BrN2O.C7H5BrN2.C4H6O3/c1-6(13)12-8-2-3-9(10)7(4-8)5-11;8-7-2-1-6(10)3-5(7)4-9;1-3(5)7-4(2)6/h2-4H,1H3,(H,12,13);1-3H,10H2;1-2H3
InChIKeyMGZKJQLGDMFMFB-UHFFFAOYSA-N
XLogP4.28
TPSA146.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.20
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide?
The IUPAC name of acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide (CID 159564132) is acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide.
What is the SMILES notation for acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide?
The canonical SMILES for acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide is CC(=O)Nc1ccc(Br)c(C#N)c1.CC(=O)OC(C)=O.N#Cc1cc(N)ccc1Br.
What is the InChIKey of acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide?
The InChIKey is MGZKJQLGDMFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O.C7H5BrN2.C4H6O3/c1-6(13)12-8-2-3-9(10)7(4-8)5-11;8-7-2-1-6(10)3-5(7)4-9;1-3(5)7-4(2)6/h2-4H,1H3,(H,12,13);1-3H,10H2;1-2H3.
What are the key properties of acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide?
acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide has a molecular weight of 538.20 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;5-amino-2-bromobenzonitrile;N-(4-bromo-3-cyanophenyl)acetamide is sourced from PubChem (CID 159564132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).