2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile

C26H13ClF6N6O8 — CID 157325786

IUPAC2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(O)cc1OC(F)(F)F.N#Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1OC(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C13H6F3N3O4.C8H4F3NO2.C5H3ClN2O2/c14-13(15,16)23-11-5-10(3-1-8(11)6-17)22-12-4-2-9(7-18-12)19(20)21;9-8(10,11)14-7-3-6(13)2-1-5(7)4-12;6-5-2-1-4(3-7-5)8(9)10/h1-5,7H;1-3,13H;1-3H
InChIKeyBERXBOFEKTTYHP-UHFFFAOYSA-N
MW686.87 g/mol
LogP7.36
Rot. Bonds6

About 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile

2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile (PubChem CID 157325786) has the molecular formula C26H13ClF6N6O8 and a molecular weight of 686.87 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile
PubChem CID157325786
Molecular FormulaC26H13ClF6N6O8
Molecular Weight686.87 g/mol
Exact Mass686.04
IUPAC Name2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(O)cc1OC(F)(F)F.N#Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1OC(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C13H6F3N3O4.C8H4F3NO2.C5H3ClN2O2/c14-13(15,16)23-11-5-10(3-1-8(11)6-17)22-12-4-2-9(7-18-12)19(20)21;9-8(10,11)14-7-3-6(13)2-1-5(7)4-12;6-5-2-1-4(3-7-5)8(9)10/h1-5,7H;1-3,13H;1-3H
InChIKeyBERXBOFEKTTYHP-UHFFFAOYSA-N
XLogP7.36
TPSA207.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(4S)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-2-(trifluoromethoxy)benzonitrile
CID 162546565
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
CID 123576832
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219
2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2800087
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
CID 142617819
2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
CID 1252261
3-[(5-nitro-2-pyridinyl)oxy]naphthalen-2-ol
CID 60870486
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile (CID 157325786) is 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile is N#Cc1ccc(O)cc1OC(F)(F)F.N#Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1OC(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is BERXBOFEKTTYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O4.C8H4F3NO2.C5H3ClN2O2/c14-13(15,16)23-11-5-10(3-1-8(11)6-17)22-12-4-2-9(7-18-12)19(20)21;9-8(10,11)14-7-3-6(13)2-1-5(7)4-12;6-5-2-1-4(3-7-5)8(9)10/h1-5,7H;1-3,13H;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile?
2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 686.87 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;4-hydroxy-2-(trifluoromethoxy)benzonitrile;4-[(5-nitro-2-pyridinyl)oxy]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 157325786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).