4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine

C20H26N2O2 — CID 121325107

IUPAC4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine
SMILES[2H]C(c1c(C)c(C)nc(C)c1C)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C20H26N2O2/c1-10-12(3)20(22(23)24)13(4)11(2)18(10)9-19-14(5)16(7)21-17(8)15(19)6/h9H2,1-8H3/i9D
InChIKeyXOFIPOUCNCDMLG-QOWOAITPSA-N
MW327.45 g/mol
LogP5.05
Rot. Bonds3

About 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine

4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine (PubChem CID 121325107) has the molecular formula C20H26N2O2 and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine.

Molecular Properties

Compound Name4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine
PubChem CID121325107
Molecular FormulaC20H26N2O2
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine
SMILES[2H]C(c1c(C)c(C)nc(C)c1C)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C20H26N2O2/c1-10-12(3)20(22(23)24)13(4)11(2)18(10)9-19-14(5)16(7)21-17(8)15(19)6/h9H2,1-8H3/i9D
InChIKeyXOFIPOUCNCDMLG-QOWOAITPSA-N
XLogP5.05
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.05
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'}

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Related Compounds

1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
CID 15211999
2,6-dimethyl-5-nitropyridine-3,4-diamine
CID 18715461
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol
CID 59130439
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride
CID 20569591
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
CID 169444450
1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
CID 5299649
tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate
CID 121354462
azane;2,3,5-trimethyl-4-nitropyridine
CID 175754992

Frequently Asked Questions

What is the IUPAC name of 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine?
The IUPAC name of 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine (CID 121325107) is 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine.
What is the SMILES notation for 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine?
The canonical SMILES for 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine is [2H]C(c1c(C)c(C)nc(C)c1C)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C.
What is the InChIKey of 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine?
The InChIKey is XOFIPOUCNCDMLG-QOWOAITPSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-10-12(3)20(22(23)24)13(4)11(2)18(10)9-19-14(5)16(7)21-17(8)15(19)6/h9H2,1-8H3/i9D.
What are the key properties of 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine?
4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine has a molecular weight of 327.45 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine is sourced from PubChem (CID 121325107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).