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

C8H13N3 — CID 152509222

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1(N=C(N)N)C=CC=CC1
InChIInChI=1S/C8H13N3/c1-8(11-7(9)10)5-3-2-4-6-8/h2-5H,6H2,1H3,(H4,9,10,11)
InChIKeyYFDAQGGLOGSPKN-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.53
Rot. Bonds1

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

2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine (PubChem CID 152509222) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine
PubChem CID152509222
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1(N=C(N)N)C=CC=CC1
InChIInChI=1S/C8H13N3/c1-8(11-7(9)10)5-3-2-4-6-8/h2-5H,6H2,1H3,(H4,9,10,11)
InChIKeyYFDAQGGLOGSPKN-UHFFFAOYSA-N
XLogP0.53
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.53
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-(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
2-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 141113662
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-(6-amino-6-methylcyclohexa-2,4-dien-1-yl)(13C)guanidine
CID 160992139
N'-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboximidamide
CID 166688785
2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]guanidine
CID 174938150
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)methanediimine
CID 175448335
1-Carbamimidoyl-2-(1-ethenylcyclohexa-2,4-dien-1-yl)guanidine
CID 176531520

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine (CID 152509222) is 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine is CC1(N=C(N)N)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine?
The InChIKey is YFDAQGGLOGSPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-8(11-7(9)10)5-3-2-4-6-8/h2-5H,6H2,1H3,(H4,9,10,11).
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine?
2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine has a molecular weight of 151.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)guanidine is sourced from PubChem (CID 152509222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).