2,6-ditert-butyl-3-nitropyridine

C13H20N2O2 — CID 177282858

IUPAC2,6-ditert-butyl-3-nitropyridine
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2/c1-12(2,3)10-8-7-9(15(16)17)11(14-10)13(4,5)6/h7-8H,1-6H3
InChIKeyBHOQNVNFKLWBJO-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.58
Rot. Bonds1

About 2,6-ditert-butyl-3-nitropyridine

2,6-ditert-butyl-3-nitropyridine (PubChem CID 177282858) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-nitropyridine.

Molecular Properties

Compound Name2,6-ditert-butyl-3-nitropyridine
PubChem CID177282858
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2,6-ditert-butyl-3-nitropyridine
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2/c1-12(2,3)10-8-7-9(15(16)17)11(14-10)13(4,5)6/h7-8H,1-6H3
InChIKeyBHOQNVNFKLWBJO-UHFFFAOYSA-N
XLogP3.58
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
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'}

Analyze 2,6-ditert-butyl-3-nitropyridine 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

1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone
CID 3008481
4-tert-butyl-2-nitrophenolate
CID 101202828
6-tert-butyl-3-nitro-5-pyridin-4-ylpyridin-2-amine
CID 20556142
6-tert-butylsulfanyl-5-nitropyridin-2-amine
CID 80888606
6-(difluoromethyl)-3-nitro-2-(trifluoromethyl)pyridine
CID 134675700
4-tert-butyl-3-nitropyridine
CID 59463874
N-chloro-5-methyl-2-nitroaniline
CID 13272651
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-nitroaniline
CID 133292536

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-nitropyridine?
The IUPAC name of 2,6-ditert-butyl-3-nitropyridine (CID 177282858) is 2,6-ditert-butyl-3-nitropyridine.
What is the SMILES notation for 2,6-ditert-butyl-3-nitropyridine?
The canonical SMILES for 2,6-ditert-butyl-3-nitropyridine is CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)n1.
What is the InChIKey of 2,6-ditert-butyl-3-nitropyridine?
The InChIKey is BHOQNVNFKLWBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2,3)10-8-7-9(15(16)17)11(14-10)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-3-nitropyridine?
2,6-ditert-butyl-3-nitropyridine has a molecular weight of 236.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-nitropyridine is sourced from PubChem (CID 177282858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).