3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine

C16H15FN4 — CID 145022994

IUPAC3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(/C=C/C2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H]
InChIInChI=1S/C16H15FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-8,18-20H,1-2H3/b8-7+,18-13+,19-14+,20-15-,21-16-
InChIKeyNDGFEHWWYPYBEY-CXGRIGBKSA-N
MW282.32 g/mol
LogP3.70
Rot. Bonds2

About 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine

3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 145022994) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID145022994
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(/C=C/C2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H]
InChIInChI=1S/C16H15FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-8,18-20H,1-2H3/b8-7+,18-13+,19-14+,20-15-,21-16-
InChIKeyNDGFEHWWYPYBEY-CXGRIGBKSA-N
XLogP3.70
TPSA83.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine with MolForge

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Related Compounds

4-(4-Imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-imine
CID 10950233
4-Fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 138705960
4-(3,4-Diiminocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
CID 90903828
3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
CID 145023014
3,6-Dimethylcyclohexa-3,5-diene-1,2-diimine
CID 23395157
5-[2-(4-Iminocyclohexa-1,5-dien-1-yl)ethenyl]cyclohex-4-ene-1,3-diimine
CID 67436441
2-Ethylcyclohexa-2,4-dien-1-imine
CID 68768771
3-(5-Iminocyclohexa-1,3-dien-1-yl)cyclohexa-2,5-dien-1-imine
CID 70153753
3-(5,6-Diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
CID 89416409
3-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 91355872
1-Cyclohexa-1,3-dien-1-ylethanimine
CID 91586503
1-Methylnaphthalene-2,3-diimine
CID 123619905

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine (CID 145022994) is 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(/C=C/C2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H].
What is the InChIKey of 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is NDGFEHWWYPYBEY-CXGRIGBKSA-N. The full InChI is InChI=1S/C16H15FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-8,18-20H,1-2H3/b8-7+,18-13+,19-14+,20-15-,21-16-.
What are the key properties of 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 282.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethenyl]-6-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145022994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).