4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane

C118H112Br8Cl5N18O19P — CID 158174668

About 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane

4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane (PubChem CID 158174668) has the molecular formula C118H112Br8Cl5N18O19P and a molecular weight of 2933.77 g/mol. Its IUPAC name is 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane.

Molecular Properties

• Compound Name: 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane
• PubChem CID: 158174668
• Molecular Formula: C118H112Br8Cl5N18O19P
• Molecular Weight: 2933.77 g/mol
• Exact Mass: 2922.00
• IUPAC Name: 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane
• SMILES: CC(=O)/C(C#N)=C(/Cl)c1ccc(Br)cc1.CC(=O)/C(C#N)=C(/O)c1ccc(Br)cc1.CC(=O)c1c(-c2ccc(Br)cc2)nn2cccnc12.CCO/C(=C(\C#N)C(C)=O)c1ccc(Br)cc1.CCOC(=O)C1=C(c2ccc(Br)cc2)CN=C1N.CCOC(=O)CC#N.CCOC(C)CC(OCC)OCC.C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nn2cccnc12)c1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(O)c1c(-c2ccc(Br)cc2)nn2cccnc12.O=P(Cl)(Cl)Cl.[H]/N=N/[H].[H][H]
• InChI: InChI=1S/C21H17BrN4O2.C14H10BrN3O.C13H8BrN3O2.C13H13BrN2O2.C13H12BrNO2.C11H7BrClNO.C11H8BrNO2.C10H22O3.C7H4BrClO.C5H7NO2.Cl3OP.H2N2.H2/c1-14(15-6-3-2-4-7-15)28-21(27)24-19-18(16-8-10-17(22)11-9-16)25-26-13-5-12-23-20(19)26;1-9(19)12-13(10-3-5-11(15)6-4-10)17-18-8-2-7-16-14(12)18;14-9-4-2-8(3-5-9)11-10(13(18)19)12-15-6-1-7-17(12)16-11;1-2-18-13(17)11-10(7-16-12(11)15)8-3-5-9(14)6-4-8;1-3-17-13(12(8-15)9(2)16)10-4-6-11(14)7-5-10;1-7(15)10(6-14)11(13)8-2-4-9(12)5-3-8;1-7(14)10(6-13)11(15)8-2-4-9(12)5-3-8;1-5-11-9(4)8-10(12-6-2)13-7-3;8-6-3-1-5(2-4-6)7(9)10;1-2-8-5(7)3-4-6;1-5(2,3)4;1-2;/h2-14H,1H3,(H,24,27);2-8H,1H3;1-7H,(H,18,19);3-6H,2,7H2,1H3,(H2,15,16);4-7H,3H2,1-2H3;2-5H,1H3;2-5,15H,1H3;9-10H,5-8H2,1-4H3;1-4H;2-3H2,1H3;;1-2H;1H/b;;;;13-12+;2*11-10+;;;;;2-1+;/t14-;;;;;;;;;;;;/m1............/s1
• InChIKey: FXWCBSSHHJFWLX-ZAEWTGRYSA-N
• XLogP: 32.62
• TPSA: 559.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2933.77
LogP ≤ 5	32.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane?

The IUPAC name of 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane (CID 158174668) is 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane.

What is the SMILES notation for 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane?

The canonical SMILES for 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane is CC(=O)/C(C#N)=C(/Cl)c1ccc(Br)cc1.CC(=O)/C(C#N)=C(/O)c1ccc(Br)cc1.CC(=O)c1c(-c2ccc(Br)cc2)nn2cccnc12.CCO/C(=C(\C#N)C(C)=O)c1ccc(Br)cc1.CCOC(=O)C1=C(c2ccc(Br)cc2)CN=C1N.CCOC(=O)CC#N.CCOC(C)CC(OCC)OCC.C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nn2cccnc12)c1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(O)c1c(-c2ccc(Br)cc2)nn2cccnc12.O=P(Cl)(Cl)Cl.[H]/N=N/[H].[H][H].

What is the InChIKey of 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane?

The InChIKey is FXWCBSSHHJFWLX-ZAEWTGRYSA-N. The full InChI is InChI=1S/C21H17BrN4O2.C14H10BrN3O.C13H8BrN3O2.C13H13BrN2O2.C13H12BrNO2.C11H7BrClNO.C11H8BrNO2.C10H22O3.C7H4BrClO.C5H7NO2.Cl3OP.H2N2.H2/c1-14(15-6-3-2-4-7-15)28-21(27)24-19-18(16-8-10-17(22)11-9-16)25-26-13-5-12-23-20(19)26;1-9(19)12-13(10-3-5-11(15)6-4-10)17-18-8-2-7-16-14(12)18;14-9-4-2-8(3-5-9)11-10(13(18)19)12-15-6-1-7-17(12)16-11;1-2-18-13(17)11-10(7-16-12(11)15)8-3-5-9(14)6-4-8;1-3-17-13(12(8-15)9(2)16)10-4-6-11(14)7-5-10;1-7(15)10(6-14)11(13)8-2-4-9(12)5-3-8;1-7(14)10(6-13)11(15)8-2-4-9(12)5-3-8;1-5-11-9(4)8-10(12-6-2)13-7-3;8-6-3-1-5(2-4-6)7(9)10;1-2-8-5(7)3-4-6;1-5(2,3)4;1-2;/h2-14H,1H3,(H,24,27);2-8H,1H3;1-7H,(H,18,19);3-6H,2,7H2,1H3,(H2,15,16);4-7H,3H2,1-2H3;2-5H,1H3;2-5,15H,1H3;9-10H,5-8H2,1-4H3;1-4H;2-3H2,1H3;;1-2H;1H/b;;;;13-12+;2*11-10+;;;;;2-1+;/t14-;;;;;;;;;;;;/m1............/s1.

What are the key properties of 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane?

4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane has a molecular weight of 2933.77 g/mol, XLogP of 32.62, 30 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane is sourced from PubChem (CID 158174668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).