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

C16H13FN4 — CID 145023014

IUPAC3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C#CC2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H]
InChIInChI=1S/C16H13FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-6,18-20H,1-2H3/b18-13+,19-14+,20-15-,21-16-
InChIKeyJLXFASSXXAKBMH-RNUBRWMBSA-N
MW280.31 g/mol
LogP3.15
Rot. Bonds

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

3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 145023014) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID145023014
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C#CC2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H]
InChIInChI=1S/C16H13FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-6,18-20H,1-2H3/b18-13+,19-14+,20-15-,21-16-
InChIKeyJLXFASSXXAKBMH-RNUBRWMBSA-N
XLogP3.15
TPSA83.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 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) is 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(C#CC2=CC=C(C)C(=N\[H])/C2=N\F)=CC=C(C)/C1=N\[H].
What is the InChIKey of 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is JLXFASSXXAKBMH-RNUBRWMBSA-N. The full InChI is InChI=1S/C16H13FN4/c1-9-3-5-11(15(20)13(9)18)7-8-12-6-4-10(2)14(19)16(12)21-17/h3-6,18-20H,1-2H3/b18-13+,19-14+,20-15-,21-16-.
What are the key properties of 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine?
3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 280.31 g/mol, XLogP of 3.15, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6Z)-6-fluoroimino-5-imino-4-methylcyclohexa-1,3-dien-1-yl]ethynyl]-6-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145023014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).