5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile

C17H8F3N3O3 — CID 47079122

IUPAC5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2ccc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H8F3N3O3/c18-17(19,20)16-6-2-10-1-4-13(8-14(10)22-16)26-15-5-3-12(23(24)25)7-11(15)9-21/h1-8H
InChIKeyNICIEUZSXGBVMY-UHFFFAOYSA-N
MW359.26 g/mol
LogP4.83
Rot. Bonds3

About 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile

5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile (PubChem CID 47079122) has the molecular formula C17H8F3N3O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile
PubChem CID47079122
Molecular FormulaC17H8F3N3O3
Molecular Weight359.26 g/mol
Exact Mass359.05
IUPAC Name5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2ccc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H8F3N3O3/c18-17(19,20)16-6-2-10-1-4-13(8-14(10)22-16)26-15-5-3-12(23(24)25)7-11(15)9-21/h1-8H
InChIKeyNICIEUZSXGBVMY-UHFFFAOYSA-N
XLogP4.83
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
2-dibenzofuran-2-yloxy-5-nitrobenzonitrile
CID 4280555
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
5-(hydroxymethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 66825600

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile?
The IUPAC name of 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile (CID 47079122) is 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile.
What is the SMILES notation for 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile?
The canonical SMILES for 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2ccc(C(F)(F)F)nc2c1.
What is the InChIKey of 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile?
The InChIKey is NICIEUZSXGBVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N3O3/c18-17(19,20)16-6-2-10-1-4-13(8-14(10)22-16)26-15-5-3-12(23(24)25)7-11(15)9-21/h1-8H.
What are the key properties of 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile?
5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile has a molecular weight of 359.26 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(trifluoromethyl)quinolin-7-yl]oxybenzonitrile is sourced from PubChem (CID 47079122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).