3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H11F4NO4 — CID 137162750

IUPAC3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESN=C=c1c(F)c(F)c(=C2C(=O)OC3(CCCCC3)OC2=O)c(F)c1F
InChIInChI=1S/C16H11F4NO4/c17-10-7(6-21)11(18)13(20)8(12(10)19)9-14(22)24-16(25-15(9)23)4-2-1-3-5-16/h21H,1-5H2
InChIKeyCWDWJRTXTZVLAC-UHFFFAOYSA-N
MW357.26 g/mol
LogP1.07
Rot. Bonds

About 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 137162750) has the molecular formula C16H11F4NO4 and a molecular weight of 357.26 g/mol. Its IUPAC name is 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID137162750
Molecular FormulaC16H11F4NO4
Molecular Weight357.26 g/mol
Exact Mass357.06
IUPAC Name3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESN=C=c1c(F)c(F)c(=C2C(=O)OC3(CCCCC3)OC2=O)c(F)c1F
InChIInChI=1S/C16H11F4NO4/c17-10-7(6-21)11(18)13(20)8(12(10)19)9-14(22)24-16(25-15(9)23)4-2-1-3-5-16/h21H,1-5H2
InChIKeyCWDWJRTXTZVLAC-UHFFFAOYSA-N
XLogP1.07
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 137162750) is 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is N=C=c1c(F)c(F)c(=C2C(=O)OC3(CCCCC3)OC2=O)c(F)c1F.
What is the InChIKey of 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is CWDWJRTXTZVLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO4/c17-10-7(6-21)11(18)13(20)8(12(10)19)9-14(22)24-16(25-15(9)23)4-2-1-3-5-16/h21H,1-5H2.
What are the key properties of 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 357.26 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetrafluoro-4-(iminomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 137162750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).