2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol

C17H8F8N2O6 — CID 121234638

IUPAC2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol
SMILESO=[N+]([O-])c1cc(C2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)c2ccc(O)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H8F8N2O6/c18-13(7-1-3-11(28)9(5-7)26(30)31)14(19,16(22,23)17(24,25)15(13,20)21)8-2-4-12(29)10(6-8)27(32)33/h1-6,28-29H
InChIKeyDCOIGPRFTMQDDZ-UHFFFAOYSA-N
MW488.24 g/mol
LogP4.86
Rot. Bonds4

About 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol

2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol (PubChem CID 121234638) has the molecular formula C17H8F8N2O6 and a molecular weight of 488.24 g/mol. Its IUPAC name is 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol
PubChem CID121234638
Molecular FormulaC17H8F8N2O6
Molecular Weight488.24 g/mol
Exact Mass488.03
IUPAC Name2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol
SMILESO=[N+]([O-])c1cc(C2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)c2ccc(O)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H8F8N2O6/c18-13(7-1-3-11(28)9(5-7)26(30)31)14(19,16(22,23)17(24,25)15(13,20)21)8-2-4-12(29)10(6-8)27(32)33/h1-6,28-29H
InChIKeyDCOIGPRFTMQDDZ-UHFFFAOYSA-N
XLogP4.86
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.24
LogP ≤ 54.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

azane;2,4-dinitrophenol;hydrate
CID 174664401
1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
CID 137364035
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
4-hydroxy-3-nitrobenzaldehyde
CID 18169
(4-hydroxy-3-nitrophenyl)arsinic acid
CID 154085716
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
ethane;2-nitro-4-phenylphenol
CID 142062484
2-nitro-4-propan-2-yloxyphenol
CID 11820026
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
2-nitro-4-phenylphenol
CID 13447
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
acetic acid;bis(2,4-dinitrophenol)
CID 88801874

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol?
The IUPAC name of 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol (CID 121234638) is 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol.
What is the SMILES notation for 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol?
The canonical SMILES for 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol is O=[N+]([O-])c1cc(C2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)c2ccc(O)c([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol?
The InChIKey is DCOIGPRFTMQDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F8N2O6/c18-13(7-1-3-11(28)9(5-7)26(30)31)14(19,16(22,23)17(24,25)15(13,20)21)8-2-4-12(29)10(6-8)27(32)33/h1-6,28-29H.
What are the key properties of 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol?
2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol has a molecular weight of 488.24 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol is sourced from PubChem (CID 121234638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).