2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline

C12H14N2O2 — CID 115551470

IUPAC2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
SMILESC#CC(C)(C)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-5-12(3,4)13-11-9(2)7-6-8-10(11)14(15)16/h1,6-8,13H,2-4H3
InChIKeyWIFZUQIOPYGHLU-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.73
Rot. Bonds3

About 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline

2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline (PubChem CID 115551470) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
PubChem CID115551470
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
SMILESC#CC(C)(C)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-5-12(3,4)13-11-9(2)7-6-8-10(11)14(15)16/h1,6-8,13H,2-4H3
InChIKeyWIFZUQIOPYGHLU-UHFFFAOYSA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile
CID 12801570
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79176604
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
CID 83163974
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline (CID 115551470) is 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline is C#CC(C)(C)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline?
The InChIKey is WIFZUQIOPYGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-5-12(3,4)13-11-9(2)7-6-8-10(11)14(15)16/h1,6-8,13H,2-4H3.
What are the key properties of 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline?
2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline has a molecular weight of 218.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline is sourced from PubChem (CID 115551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).