2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine

C14H20N4O4 — CID 54127917

IUPAC2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine
SMILESCc1nc(OC[C@@H]2CCN2)c(OC[C@@H]2CCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-9-12(18(19)20)6-13(21-7-10-2-4-15-10)14(17-9)22-8-11-3-5-16-11/h6,10-11,15-16H,2-5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyNSGWFNJJCXVMSK-QWRGUYRKSA-N
MW308.34 g/mol
LogP0.78
Rot. Bonds7

About 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine

2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine (PubChem CID 54127917) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine.

Molecular Properties

Compound Name2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine
PubChem CID54127917
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine
SMILESCc1nc(OC[C@@H]2CCN2)c(OC[C@@H]2CCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-9-12(18(19)20)6-13(21-7-10-2-4-15-10)14(17-9)22-8-11-3-5-16-11/h6,10-11,15-16H,2-5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyNSGWFNJJCXVMSK-QWRGUYRKSA-N
XLogP0.78
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
CID 62347924
2-methyl-6-nitro-5-(piperidin-2-ylmethoxy)-1,3-benzothiazole
CID 62349023
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
6-methoxy-3-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 115323416
2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
CID 66099909
3-[[(2R)-azetidin-2-yl]methoxy]-2-methylpyridine;dihydrochloride
CID 21309657
5-[[(2R)-azetidin-2-yl]methoxy]-2-nitropyridine
CID 164526083

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine?
The IUPAC name of 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine (CID 54127917) is 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine.
What is the SMILES notation for 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine?
The canonical SMILES for 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine is Cc1nc(OC[C@@H]2CCN2)c(OC[C@@H]2CCN2)cc1[N+](=O)[O-].
What is the InChIKey of 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine?
The InChIKey is NSGWFNJJCXVMSK-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-9-12(18(19)20)6-13(21-7-10-2-4-15-10)14(17-9)22-8-11-3-5-16-11/h6,10-11,15-16H,2-5,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine?
2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine has a molecular weight of 308.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine is sourced from PubChem (CID 54127917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).