(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

C10H6F2N4 — CID 147096304

IUPAC(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N/C#N)C(C)=C(F)/C1=N/C#N
InChIInChI=1S/C10H6F2N4/c1-5-7(11)10(16-4-14)6(2)8(12)9(5)15-3-13/h1-2H3/b15-9+,16-10+
InChIKeyBJULAIPHOSUBNT-KAVGSWPWSA-N
MW220.18 g/mol
LogP2.33
Rot. Bonds

About (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 147096304) has the molecular formula C10H6F2N4 and a molecular weight of 220.18 g/mol. Its IUPAC name is (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID147096304
Molecular FormulaC10H6F2N4
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C(F)/C(=N/C#N)C(C)=C(F)/C1=N/C#N
InChIInChI=1S/C10H6F2N4/c1-5-7(11)10(16-4-14)6(2)8(12)9(5)15-3-13/h1-2H3/b15-9+,16-10+
InChIKeyBJULAIPHOSUBNT-KAVGSWPWSA-N
XLogP2.33
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 147096304) is (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is CC1=C(F)/C(=N/C#N)C(C)=C(F)/C1=N/C#N.
What is the InChIKey of (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is BJULAIPHOSUBNT-KAVGSWPWSA-N. The full InChI is InChI=1S/C10H6F2N4/c1-5-7(11)10(16-4-14)6(2)8(12)9(5)15-3-13/h1-2H3/b15-9+,16-10+.
What are the key properties of (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 220.18 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2,5-difluoro-3,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 147096304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).