3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine

C20H17N3O6 — CID 139617790

IUPAC3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine
SMILESO=[N+]([O-])c1cnc(OCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c24-22(25)17-12-19(23(26)27)20(21-13-17)28-11-10-15-6-8-18(9-7-15)29-14-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2
InChIKeyBYUXBGRIPSPSQJ-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.10
Rot. Bonds9

About 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine

3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine (PubChem CID 139617790) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine.

Molecular Properties

Compound Name3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine
PubChem CID139617790
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine
SMILESO=[N+]([O-])c1cnc(OCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c24-22(25)17-12-19(23(26)27)20(21-13-17)28-11-10-15-6-8-18(9-7-15)29-14-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2
InChIKeyBYUXBGRIPSPSQJ-UHFFFAOYSA-N
XLogP4.10
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
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

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
CID 134120284
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
5-bromo-2-[(4-bromophenyl)methoxy]-3-nitropyridine
CID 82831572
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine?
The IUPAC name of 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine (CID 139617790) is 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine.
What is the SMILES notation for 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine?
The canonical SMILES for 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine is O=[N+]([O-])c1cnc(OCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine?
The InChIKey is BYUXBGRIPSPSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c24-22(25)17-12-19(23(26)27)20(21-13-17)28-11-10-15-6-8-18(9-7-15)29-14-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2.
What are the key properties of 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine?
3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine has a molecular weight of 395.37 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine is sourced from PubChem (CID 139617790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).