3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine

C12H10N4 — CID 89416409

IUPAC3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C2=CC=CC(=N\[H])/C2=N\[H])=CC=C/C1=N\[H]
InChIInChI=1S/C12H10N4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H/b13-9+,14-10+,15-11-,16-12-
InChIKeyITVDFBJDGQTWHR-YDUSYTMISA-N
MW210.24 g/mol
LogP2.06
Rot. Bonds1

About 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine

3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 89416409) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID89416409
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C2=CC=CC(=N\[H])/C2=N\[H])=CC=C/C1=N\[H]
InChIInChI=1S/C12H10N4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H/b13-9+,14-10+,15-11-,16-12-
InChIKeyITVDFBJDGQTWHR-YDUSYTMISA-N
XLogP2.06
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.06
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine (CID 89416409) is 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(C2=CC=CC(=N\[H])/C2=N\[H])=CC=C/C1=N\[H].
What is the InChIKey of 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ITVDFBJDGQTWHR-YDUSYTMISA-N. The full InChI is InChI=1S/C12H10N4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H/b13-9+,14-10+,15-11-,16-12-.
What are the key properties of 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine?
3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 210.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89416409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).