5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C80H95B3Br3ClN8O13S — CID 158601700

About 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158601700) has the molecular formula C80H95B3Br3ClN8O13S and a molecular weight of 1716.35 g/mol. Its IUPAC name is 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158601700
• Molecular Formula: C80H95B3Br3ClN8O13S
• Molecular Weight: 1716.35 g/mol
• Exact Mass: 1712.43
• IUPAC Name: 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.C=CC(=O)Nc1cc(Br)ccc1C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H22N4O2S.C16H22BNO3.C12H24B2O4.C10H10BrNO.C7H6BrNO2.C7H8BrN.C3H3ClO/c1-4-21(30)29-19-11-15(6-5-13(19)2)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23;1-7-14(19)18-13-10-12(9-8-11(13)2)17-20-15(3,4)16(5,6)21-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-10(13)12-9-6-8(11)5-4-7(9)2;1-5-2-3-6(8)4-7(5)9(10)11;1-5-2-3-6(8)4-7(5)9;1-2-3(4)5/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30);7-10H,1H2,2-6H3,(H,18,19);1-8H3;3-6H,1H2,2H3,(H,12,13);2-4H,1H3;2-4H,9H2,1H3;2H,1H2/t14-;;;;;;/m1....../s1
• InChIKey: HVSFFNGBOCUCRW-YEYOTXFRSA-N
• XLogP: 18.59
• TPSA: 282.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.35
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158601700) is 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=CC(=O)Cl.C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.C=CC(=O)Nc1cc(Br)ccc1C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Br)cc1N.Cc1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HVSFFNGBOCUCRW-YEYOTXFRSA-N. The full InChI is InChI=1S/C25H22N4O2S.C16H22BNO3.C12H24B2O4.C10H10BrNO.C7H6BrNO2.C7H8BrN.C3H3ClO/c1-4-21(30)29-19-11-15(6-5-13(19)2)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23;1-7-14(19)18-13-10-12(9-8-11(13)2)17-20-15(3,4)16(5,6)21-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-10(13)12-9-6-8(11)5-4-7(9)2;1-5-2-3-6(8)4-7(5)9(10)11;1-5-2-3-6(8)4-7(5)9;1-2-3(4)5/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30);7-10H,1H2,2-6H3,(H,18,19);1-8H3;3-6H,1H2,2H3,(H,12,13);2-4H,1H3;2-4H,9H2,1H3;2H,1H2/t14-;;;;;;/m1....../s1.

What are the key properties of 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1716.35 g/mol, XLogP of 18.59, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylaniline;4-bromo-1-methyl-2-nitrobenzene;N-(5-bromo-2-methylphenyl)prop-2-enamide;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).