2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine

C9H15N3 — CID 141113662

IUPAC2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1=CCC(C)(N=C(N)N)C=C1
InChIInChI=1S/C9H15N3/c1-7-3-5-9(2,6-4-7)12-8(10)11/h3-5H,6H2,1-2H3,(H4,10,11,12)
InChIKeyZZMYSDRGYYPAGS-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.92
Rot. Bonds1

About 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine

2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine (PubChem CID 141113662) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine.

Molecular Properties

Compound Name2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine
PubChem CID141113662
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1=CCC(C)(N=C(N)N)C=C1
InChIInChI=1S/C9H15N3/c1-7-3-5-9(2,6-4-7)12-8(10)11/h3-5H,6H2,1-2H3,(H4,10,11,12)
InChIKeyZZMYSDRGYYPAGS-UHFFFAOYSA-N
XLogP0.92
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methylidenecyclohexa-1,5-dien-1-yl)guanidine
CID 123179193
2-(4-Methylcyclohexa-1,5-dien-1-yl)guanidine
CID 123347365
2-(4-Methylcyclohexa-2,4-dien-1-yl)guanidine
CID 123579693
2-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
2-(1,5-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 141078913
N'-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanediimine
CID 141161897
2-(1,2-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 151725957
2-(1-Methylcyclohexa-2,4-dien-1-yl)guanidine
CID 152509222
2-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine
CID 160992139
2-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]guanidine
CID 163935105
N'-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboximidamide
CID 166688785
N'-[(Z)-1-cyclohexa-1,5-dien-1-ylprop-1-enyl]carbamimidoyl chloride
CID 167223338

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine?
The IUPAC name of 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine (CID 141113662) is 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine.
What is the SMILES notation for 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine?
The canonical SMILES for 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine is CC1=CCC(C)(N=C(N)N)C=C1.
What is the InChIKey of 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine?
The InChIKey is ZZMYSDRGYYPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7-3-5-9(2,6-4-7)12-8(10)11/h3-5H,6H2,1-2H3,(H4,10,11,12).
What are the key properties of 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine?
2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine has a molecular weight of 165.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)guanidine is sourced from PubChem (CID 141113662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).