2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine

C8H13N3 — CID 123347365

IUPAC2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
SMILESCC1C=CC(N=C(N)N)=CC1
InChIInChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2,4-6H,3H2,1H3,(H4,9,10,11)
InChIKeyCRPMPJDCCSMGMF-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.74
Rot. Bonds1

About 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine

2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine (PubChem CID 123347365) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine.

Molecular Properties

Compound Name2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
PubChem CID123347365
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
SMILESCC1C=CC(N=C(N)N)=CC1
InChIInChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2,4-6H,3H2,1H3,(H4,9,10,11)
InChIKeyCRPMPJDCCSMGMF-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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

1-(Diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium
CID 59107797
2-[(3R)-3-iodo-4-methylcyclohexa-1,5-dien-1-yl]guanidine
CID 68303173
2-[(3Z)-4-ethyl-2-methylhexa-3,5-dien-3-yl]guanidine
CID 89149541
2-(3-Methylidenecyclohexa-1,5-dien-1-yl)guanidine
CID 123179193
N'-[(3Z)-5-methylhexa-1,3-dien-2-yl]methanimidamide
CID 124029099
N'-[(3Z)-2-methylhexa-3,5-dien-3-yl]methanimidamide
CID 130369590
2-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
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-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]guanidine
CID 141790398
2-[(3E)-hexa-1,3-dien-3-yl]-1-methylideneguanidine
CID 143861779
2-Cyclohexa-1,5-dien-1-ylguanidine
CID 143973120

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine (CID 123347365) is 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine.
What is the SMILES notation for 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The canonical SMILES for 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine is CC1C=CC(N=C(N)N)=CC1.
What is the InChIKey of 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The InChIKey is CRPMPJDCCSMGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2,4-6H,3H2,1H3,(H4,9,10,11).
What are the key properties of 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine has a molecular weight of 151.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine is sourced from PubChem (CID 123347365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).