[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide

C8H2F2N4O2 — CID 176532278

IUPAC[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
SMILESN#CNC1=C(F)C(=O)C(N=C=N)=C(F)C1=O
InChIInChI=1S/C8H2F2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h11,14H
InChIKeyVDSGYCRJODQPAL-UHFFFAOYSA-N
MW224.13 g/mol
LogP0.32
Rot. Bonds2

About [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide

[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide (PubChem CID 176532278) has the molecular formula C8H2F2N4O2 and a molecular weight of 224.13 g/mol. Its IUPAC name is [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide.

Molecular Properties

Compound Name[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
PubChem CID176532278
Molecular FormulaC8H2F2N4O2
Molecular Weight224.13 g/mol
Exact Mass224.01
IUPAC Name[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
SMILESN#CNC1=C(F)C(=O)C(N=C=N)=C(F)C1=O
InChIInChI=1S/C8H2F2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h11,14H
InChIKeyVDSGYCRJODQPAL-UHFFFAOYSA-N
XLogP0.32
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The IUPAC name of [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide (CID 176532278) is [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide.
What is the SMILES notation for [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The canonical SMILES for [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide is N#CNC1=C(F)C(=O)C(N=C=N)=C(F)C1=O.
What is the InChIKey of [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The InChIKey is VDSGYCRJODQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h11,14H.
What are the key properties of [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide has a molecular weight of 224.13 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide is sourced from PubChem (CID 176532278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).