4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate

C61H42Br3Cl8N9O4 — CID 160589103

IUPAC4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccccc2)c1N.Cl/C(=N\c1ccc(Br)cc1)c1ccc(Cl)cc1Cl.Nc1ccc(Br)cc1.O=C(Cl)c1ccc(Cl)cc1Cl.O=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H13BrCl2N4O.C13H7BrCl3N.C12H13N3O2.C7H3Cl3O.C6H6BrN/c24-14-6-9-17(10-7-14)30-21(18-11-8-15(25)12-19(18)26)28-22-20(23(30)31)27-13-29(22)16-4-2-1-3-5-16;14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-2-17-12(16)10-11(13)15(8-14-10)9-6-4-3-5-7-9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-1-3-6(8)4-2-5/h1-13H;1-7H;3-8H,2,13H2,1H3;1-3H;1-4H,8H2/b;18-13-;;;
InChIKeyRCTSOYOWCHFGGU-NBXUKBEDSA-N
MW1488.40 g/mol
LogP19.42
Rot. Bonds9

About 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate

4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate (PubChem CID 160589103) has the molecular formula C61H42Br3Cl8N9O4 and a molecular weight of 1488.40 g/mol. Its IUPAC name is 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate
PubChem CID160589103
Molecular FormulaC61H42Br3Cl8N9O4
Molecular Weight1488.40 g/mol
Exact Mass1480.84
IUPAC Name4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccccc2)c1N.Cl/C(=N\c1ccc(Br)cc1)c1ccc(Cl)cc1Cl.Nc1ccc(Br)cc1.O=C(Cl)c1ccc(Cl)cc1Cl.O=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIInChI=1S/C23H13BrCl2N4O.C13H7BrCl3N.C12H13N3O2.C7H3Cl3O.C6H6BrN/c24-14-6-9-17(10-7-14)30-21(18-11-8-15(25)12-19(18)26)28-22-20(23(30)31)27-13-29(22)16-4-2-1-3-5-16;14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-2-17-12(16)10-11(13)15(8-14-10)9-6-4-3-5-7-9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-1-3-6(8)4-2-5/h1-13H;1-7H;3-8H,2,13H2,1H3;1-3H;1-4H,8H2/b;18-13-;;;
InChIKeyRCTSOYOWCHFGGU-NBXUKBEDSA-N
XLogP19.42
TPSA178.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.40
LogP ≤ 519.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate?
The IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate (CID 160589103) is 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate.
What is the SMILES notation for 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate?
The canonical SMILES for 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate is CCOC(=O)c1ncn(-c2ccccc2)c1N.Cl/C(=N\c1ccc(Br)cc1)c1ccc(Cl)cc1Cl.Nc1ccc(Br)cc1.O=C(Cl)c1ccc(Cl)cc1Cl.O=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate?
The InChIKey is RCTSOYOWCHFGGU-NBXUKBEDSA-N. The full InChI is InChI=1S/C23H13BrCl2N4O.C13H7BrCl3N.C12H13N3O2.C7H3Cl3O.C6H6BrN/c24-14-6-9-17(10-7-14)30-21(18-11-8-15(25)12-19(18)26)28-22-20(23(30)31)27-13-29(22)16-4-2-1-3-5-16;14-8-1-4-10(5-2-8)18-13(17)11-6-3-9(15)7-12(11)16;1-2-17-12(16)10-11(13)15(8-14-10)9-6-4-3-5-7-9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-1-3-6(8)4-2-5/h1-13H;1-7H;3-8H,2,13H2,1H3;1-3H;1-4H,8H2/b;18-13-;;;.
What are the key properties of 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate?
4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate has a molecular weight of 1488.40 g/mol, XLogP of 19.42, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(4-bromophenyl)-2,4-dichlorobenzenecarboximidoyl chloride;1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-9-phenylpurin-6-one;2,4-dichlorobenzoyl chloride;ethyl 5-amino-1-phenylimidazole-4-carboxylate is sourced from PubChem (CID 160589103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).