5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline

C12H16N2O2Si — CID 59276817

IUPAC5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline
SMILESCc1cc(N)c(C#C[Si](C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2Si/c1-9-7-11(13)10(5-6-17(2,3)4)8-12(9)14(15)16/h7-8H,13H2,1-4H3
InChIKeyYZTDWZCGZWORTO-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.71
Rot. Bonds1

About 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline

5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline (PubChem CID 59276817) has the molecular formula C12H16N2O2Si and a molecular weight of 248.36 g/mol. Its IUPAC name is 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline.

Molecular Properties

Compound Name5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline
PubChem CID59276817
Molecular FormulaC12H16N2O2Si
Molecular Weight248.36 g/mol
Exact Mass248.10
IUPAC Name5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline
SMILESCc1cc(N)c(C#C[Si](C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2Si/c1-9-7-11(13)10(5-6-17(2,3)4)8-12(9)14(15)16/h7-8H,13H2,1-4H3
InChIKeyYZTDWZCGZWORTO-UHFFFAOYSA-N
XLogP2.71
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-(4-methyl-3-nitrophenyl)ethynyl]silane
CID 18925057
2-bromo-4-tert-butyl-5-nitroaniline;4-tert-butyl-5-nitro-2-(2-trimethylsilylethynyl)aniline
CID 160826960
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
2-fluoro-4-nitro-6-(2-trimethylsilylethynyl)aniline
CID 154776252
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908
trimethyl-[2-(6-methyl-5-nitro-2-pyridinyl)ethynyl]silane
CID 53484335
trimethyl-[2-(4-nitronaphthalen-1-yl)ethynyl]silane
CID 132565221
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
6-methyl-7-nitroquinoxaline
CID 55271661

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline?
The IUPAC name of 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline (CID 59276817) is 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline.
What is the SMILES notation for 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline?
The canonical SMILES for 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline is Cc1cc(N)c(C#C[Si](C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline?
The InChIKey is YZTDWZCGZWORTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2Si/c1-9-7-11(13)10(5-6-17(2,3)4)8-12(9)14(15)16/h7-8H,13H2,1-4H3.
What are the key properties of 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline?
5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline has a molecular weight of 248.36 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-2-(2-trimethylsilylethynyl)aniline is sourced from PubChem (CID 59276817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).