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

C8HF2N4O2- — CID 163511482

IUPAC[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide
SMILESN#CNC1=C(F)C(=O)C(N=C=[N-])=C(F)C1=O
InChIInChI=1S/C8HF2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h13H/q-1
InChIKeyCRQNFLJKKQWZSA-UHFFFAOYSA-N
MW223.12 g/mol
LogP0.31
Rot. Bonds2

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

[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide (PubChem CID 163511482) has the molecular formula C8HF2N4O2- and a molecular weight of 223.12 g/mol. Its IUPAC name is [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide.

Molecular Properties

Compound Name[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide
PubChem CID163511482
Molecular FormulaC8HF2N4O2-
Molecular Weight223.12 g/mol
Exact Mass223.01
IUPAC Name[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide
SMILESN#CNC1=C(F)C(=O)C(N=C=[N-])=C(F)C1=O
InChIInChI=1S/C8HF2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h13H/q-1
InChIKeyCRQNFLJKKQWZSA-UHFFFAOYSA-N
XLogP0.31
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]iminomethylideneazanide?
The IUPAC name of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide (CID 163511482) is [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide.
What is the SMILES notation for [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide?
The canonical SMILES for [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide is N#CNC1=C(F)C(=O)C(N=C=[N-])=C(F)C1=O.
What is the InChIKey of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide?
The InChIKey is CRQNFLJKKQWZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF2N4O2/c9-3-5(13-1-11)7(15)4(10)6(8(3)16)14-2-12/h13H/q-1.
What are the key properties of [4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide?
[4-(cyanoamino)-2,5-difluoro-3,6-dioxocyclohexa-1,4-dien-1-yl]iminomethylideneazanide has a molecular weight of 223.12 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]iminomethylideneazanide is sourced from PubChem (CID 163511482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).