4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine

C8H12N4 — CID 155613335

IUPAC4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine
SMILES[H]/N=C1/C(C)=C(N)C(N)=C(C)/C1=N\[H]
InChIInChI=1S/C8H12N4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h9,11H,10,12H2,1-2H3/b9-5-,11-7+
InChIKeyUWXCWRUNBCSSFP-KGAZIEBHSA-N
MW164.21 g/mol
LogP0.50
Rot. Bonds

About 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine

4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine (PubChem CID 155613335) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine.

Molecular Properties

Compound Name4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine
PubChem CID155613335
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine
SMILES[H]/N=C1/C(C)=C(N)C(N)=C(C)/C1=N\[H]
InChIInChI=1S/C8H12N4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h9,11H,10,12H2,1-2H3/b9-5-,11-7+
InChIKeyUWXCWRUNBCSSFP-KGAZIEBHSA-N
XLogP0.50
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.50
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 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine?
The IUPAC name of 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine (CID 155613335) is 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine.
What is the SMILES notation for 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine?
The canonical SMILES for 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine is [H]/N=C1/C(C)=C(N)C(N)=C(C)/C1=N\[H].
What is the InChIKey of 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine?
The InChIKey is UWXCWRUNBCSSFP-KGAZIEBHSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h9,11H,10,12H2,1-2H3/b9-5-,11-7+.
What are the key properties of 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine?
4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine has a molecular weight of 164.21 g/mol, XLogP of 0.50, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diimino-3,6-dimethylcyclohexa-2,6-diene-1,2-diamine is sourced from PubChem (CID 155613335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).