2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline

C25H35BrN4O4Si — CID 160826960

IUPAC2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline
SMILESCC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].CC(C)(C)c1cc(C#C[Si](C)(C)C)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2Si.C10H13BrN2O2/c1-15(2,3)12-9-11(7-8-20(4,5)6)13(16)10-14(12)17(18)19;1-10(2,3)6-4-7(11)8(12)5-9(6)13(14)15/h9-10H,16H2,1-6H3;4-5H,12H2,1-3H3
InChIKeySGHNHVQDRJKBQX-UHFFFAOYSA-N
MW563.57 g/mol
LogP6.94
Rot. Bonds2

About 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline

2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline (PubChem CID 160826960) has the molecular formula C25H35BrN4O4Si and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline
PubChem CID160826960
Molecular FormulaC25H35BrN4O4Si
Molecular Weight563.57 g/mol
Exact Mass562.16
IUPAC Name2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline
SMILESCC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].CC(C)(C)c1cc(C#C[Si](C)(C)C)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2Si.C10H13BrN2O2/c1-15(2,3)12-9-11(7-8-20(4,5)6)13(16)10-14(12)17(18)19;1-10(2,3)6-4-7(11)8(12)5-9(6)13(14)15/h9-10H,16H2,1-6H3;4-5H,12H2,1-3H3
InChIKeySGHNHVQDRJKBQX-UHFFFAOYSA-N
XLogP6.94
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline
CID 59276817
2-bromo-4-[6-(2-bromo-4-tert-butylanilino)-2,5-dimethylhexan-2-yl]-5-nitroaniline
CID 143988836
4-bromo-6-tert-butylbenzene-1,3-diamine
CID 143986594
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
2-fluoro-4-nitro-6-(2-trimethylsilylethynyl)aniline
CID 154776252
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908
trimethyl-[2-(4-methyl-3-nitrophenyl)ethynyl]silane
CID 18925057
trimethyl-[2-(4-nitronaphthalen-1-yl)ethynyl]silane
CID 132565221
1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
CID 134935929
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline?
The IUPAC name of 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline (CID 160826960) is 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline.
What is the SMILES notation for 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline?
The canonical SMILES for 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline is CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].CC(C)(C)c1cc(C#C[Si](C)(C)C)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline?
The InChIKey is SGHNHVQDRJKBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2Si.C10H13BrN2O2/c1-15(2,3)12-9-11(7-8-20(4,5)6)13(16)10-14(12)17(18)19;1-10(2,3)6-4-7(11)8(12)5-9(6)13(14)15/h9-10H,16H2,1-6H3;4-5H,12H2,1-3H3.
What are the key properties of 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline?
2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline has a molecular weight of 563.57 g/mol, XLogP of 6.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline is sourced from PubChem (CID 160826960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).