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

C8H2F2N4O2 — CID 45093784

IUPAC[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
SMILESN#CNC1=C(F)C(=O)C(NC#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/h13-14H
InChIKeyALUINVXTFCTSCN-UHFFFAOYSA-N
MW224.13 g/mol
LogP-0.36
Rot. Bonds2

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

[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide (PubChem CID 45093784) has the molecular formula C8H2F2N4O2 and a molecular weight of 224.13 g/mol. Its IUPAC name is [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide.

Molecular Properties

Compound Name[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
PubChem CID45093784
Molecular FormulaC8H2F2N4O2
Molecular Weight224.13 g/mol
Exact Mass224.01
IUPAC Name[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
SMILESN#CNC1=C(F)C(=O)C(NC#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/h13-14H
InChIKeyALUINVXTFCTSCN-UHFFFAOYSA-N
XLogP-0.36
TPSA105.78 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 ≤ 5-0.36
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 [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The IUPAC name of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide (CID 45093784) is [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide.
What is the SMILES notation for [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The canonical SMILES for [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide is N#CNC1=C(F)C(=O)C(NC#N)=C(F)C1=O.
What is the InChIKey of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
The InChIKey is ALUINVXTFCTSCN-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/h13-14H.
What are the key properties of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide?
[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide has a molecular weight of 224.13 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide is sourced from PubChem (CID 45093784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).