4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one

C21H9F9N2O6 — CID 88504622

IUPAC4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC([N+](=O)[O-])=CC1c1cc(C2C=C([N+](=O)[O-])C=C(C(F)(F)F)C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H9F9N2O6/c22-19(23,24)10-2-8(13-4-11(31(35)36)6-15(17(13)33)20(25,26)27)1-9(3-10)14-5-12(32(37)38)7-16(18(14)34)21(28,29)30/h1-7,13-14H
InChIKeyNJZQAHYEQSHBDY-UHFFFAOYSA-N
MW556.29 g/mol
LogP5.34
Rot. Bonds4

About 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one

4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one (PubChem CID 88504622) has the molecular formula C21H9F9N2O6 and a molecular weight of 556.29 g/mol. Its IUPAC name is 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
PubChem CID88504622
Molecular FormulaC21H9F9N2O6
Molecular Weight556.29 g/mol
Exact Mass556.03
IUPAC Name4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC([N+](=O)[O-])=CC1c1cc(C2C=C([N+](=O)[O-])C=C(C(F)(F)F)C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H9F9N2O6/c22-19(23,24)10-2-8(13-4-11(31(35)36)6-15(17(13)33)20(25,26)27)1-9(3-10)14-5-12(32(37)38)7-16(18(14)34)21(28,29)30/h1-7,13-14H
InChIKeyNJZQAHYEQSHBDY-UHFFFAOYSA-N
XLogP5.34
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.29
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one (CID 88504622) is 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one is O=C1C(C(F)(F)F)=CC([N+](=O)[O-])=CC1c1cc(C2C=C([N+](=O)[O-])C=C(C(F)(F)F)C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is NJZQAHYEQSHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F9N2O6/c22-19(23,24)10-2-8(13-4-11(31(35)36)6-15(17(13)33)20(25,26)27)1-9(3-10)14-5-12(32(37)38)7-16(18(14)34)21(28,29)30/h1-7,13-14H.
What are the key properties of 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 556.29 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6-[3-[3-nitro-6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(trifluoromethyl)phenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 88504622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).