4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile

C19H13N3O4 — CID 139780055

IUPAC4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H13N3O4/c20-12-14-3-5-15(6-4-14)13-25-16-7-9-17(10-8-16)26-19-18(22(23)24)2-1-11-21-19/h1-11H,13H2
InChIKeyHWZJQRBOAKBMIC-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.23
Rot. Bonds6

About 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile

4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile (PubChem CID 139780055) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
PubChem CID139780055
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H13N3O4/c20-12-14-3-5-15(6-4-14)13-25-16-7-9-17(10-8-16)26-19-18(22(23)24)2-1-11-21-19/h1-11H,13H2
InChIKeyHWZJQRBOAKBMIC-UHFFFAOYSA-N
XLogP4.23
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[4-[(4-methylphenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780070
2-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780053
4-[(5-chloro-3-nitro-2-pyridinyl)oxy]benzonitrile
CID 59849857
2-[4-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
3-nitro-2-phenoxypyridine;2-phenoxypyridin-3-amine
CID 160580310
2-amino-4-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395733
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
4-[[3-(hydroxymethyl)-2-pyridinyl]oxy]benzonitrile
CID 114056436

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile (CID 139780055) is 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile?
The InChIKey is HWZJQRBOAKBMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c20-12-14-3-5-15(6-4-14)13-25-16-7-9-17(10-8-16)26-19-18(22(23)24)2-1-11-21-19/h1-11H,13H2.
What are the key properties of 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile?
4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile has a molecular weight of 347.33 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 139780055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).