3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile

C19H11F2N3O4 — CID 11025383

IUPAC3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
SMILESCc1c(F)c(Oc2cccc(C#N)c2)nc(Oc2cccc([N+](=O)[O-])c2)c1F
InChIInChI=1S/C19H11F2N3O4/c1-11-16(20)18(27-14-6-2-4-12(8-14)10-22)23-19(17(11)21)28-15-7-3-5-13(9-15)24(25)26/h2-9H,1H3
InChIKeySWTVEGGAPNANDW-UHFFFAOYSA-N
MW383.31 g/mol
LogP5.03
Rot. Bonds5

About 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile

3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile (PubChem CID 11025383) has the molecular formula C19H11F2N3O4 and a molecular weight of 383.31 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
PubChem CID11025383
Molecular FormulaC19H11F2N3O4
Molecular Weight383.31 g/mol
Exact Mass383.07
IUPAC Name3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
SMILESCc1c(F)c(Oc2cccc(C#N)c2)nc(Oc2cccc([N+](=O)[O-])c2)c1F
InChIInChI=1S/C19H11F2N3O4/c1-11-16(20)18(27-14-6-2-4-12(8-14)10-22)23-19(17(11)21)28-15-7-3-5-13(9-15)24(25)26/h2-9H,1H3
InChIKeySWTVEGGAPNANDW-UHFFFAOYSA-N
XLogP5.03
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.31
LogP ≤ 55.03
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

3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-hydroxybenzoic acid
CID 23441720
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-2-methylbenzamide
CID 70081497
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 23441835
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
N-ethyl-2,5-dimethyl-6-(3-nitrophenoxy)pyrimidin-4-amine
CID 80878598
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile (CID 11025383) is 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile is Cc1c(F)c(Oc2cccc(C#N)c2)nc(Oc2cccc([N+](=O)[O-])c2)c1F.
What is the InChIKey of 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is SWTVEGGAPNANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4/c1-11-16(20)18(27-14-6-2-4-12(8-14)10-22)23-19(17(11)21)28-15-7-3-5-13(9-15)24(25)26/h2-9H,1H3.
What are the key properties of 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile?
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 383.31 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 11025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).