3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine

C28H40N4O6 — CID 162194409

IUPAC3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine
SMILESC[C@H]1[C@@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C
InChIInChI=1S/2C14H20N2O3/c2*1-8-9(2)11(4)19-14(10(8)3)12-5-6-15-7-13(12)16(17)18/h2*5-11,14H,1-4H3/t8-,9+,10-,11+,14+;8-,9-,10-,11+,14+/m00/s1
InChIKeyZQTCLFCFDZMCBJ-XYAHPZPJSA-N
MW528.65 g/mol
LogP6.72
Rot. Bonds4

About 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine

3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine (PubChem CID 162194409) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine
PubChem CID162194409
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine
SMILESC[C@H]1[C@@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C
InChIInChI=1S/2C14H20N2O3/c2*1-8-9(2)11(4)19-14(10(8)3)12-5-6-15-7-13(12)16(17)18/h2*5-11,14H,1-4H3/t8-,9+,10-,11+,14+;8-,9-,10-,11+,14+/m00/s1
InChIKeyZQTCLFCFDZMCBJ-XYAHPZPJSA-N
XLogP6.72
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine with MolForge

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Related Compounds

2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
CID 77241027
(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
CID 67208262
4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
CID 87745498
2-(3-nitro-4-pyridinyl)oxan-3-ol
CID 123660818
6-(3-nitro-4-pyridinyl)oxane-3,4-diol
CID 123522109
[(2R,4R)-2-(3-nitro-4-pyridinyl)-1,3-dioxan-4-yl]methanol
CID 66652542
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-tert-butyl-3-nitropyridine
CID 59463874
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
CID 66652442
4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
3-nitro-4-[(2S,4S)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]pyridine
CID 66655554

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine?
The IUPAC name of 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine (CID 162194409) is 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine.
What is the SMILES notation for 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine?
The canonical SMILES for 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine is C[C@H]1[C@@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)O[C@@H](c2ccncc2[N+](=O)[O-])[C@H]1C.
What is the InChIKey of 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine?
The InChIKey is ZQTCLFCFDZMCBJ-XYAHPZPJSA-N. The full InChI is InChI=1S/2C14H20N2O3/c2*1-8-9(2)11(4)19-14(10(8)3)12-5-6-15-7-13(12)16(17)18/h2*5-11,14H,1-4H3/t8-,9+,10-,11+,14+;8-,9-,10-,11+,14+/m00/s1.
What are the key properties of 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine?
3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine has a molecular weight of 528.65 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2R,3S,4S,5R,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine;3-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]pyridine is sourced from PubChem (CID 162194409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).