1-cyclohexa-1,5-dien-1-yl-2-methylguanidine

C₈H₁₃N₃ — CID 143088471

About 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine

1-cyclohexa-1,5-dien-1-yl-2-methylguanidine (PubChem CID 143088471) has the molecular formula C₈H₁₃N₃ and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine.

Molecular Properties

• Compound Name: 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine
• PubChem CID: 143088471
• Molecular Formula: C₈H₁₃N₃
• Molecular Weight: 151.21 g/mol
• Exact Mass: 151.11
• IUPAC Name: 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine
• SMILES: C/N=C(\N)NC1=CCCC=C1
• InChI: InChI=1S/C8H13N3/c1-10-8(9)11-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H3,9,10,11)
• InChIKey: YYGQQGMBUSYVNW-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	151.21
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine?

The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine (CID 143088471) is 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine.

What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine?

The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine is C/N=C(\N)NC1=CCCC=C1.

What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine?

The InChIKey is YYGQQGMBUSYVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-10-8(9)11-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H3,9,10,11).

What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine?

1-cyclohexa-1,5-dien-1-yl-2-methylguanidine has a molecular weight of 151.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexa-1,5-dien-1-yl-2-methylguanidine is sourced from PubChem (CID 143088471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143088471 — identifiers, structure, computed properties (public domain)

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