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

C8H13N3 — CID 123579693

IUPAC2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1=CCC(N=C(N)N)C=C1
InChIInChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-4,7H,5H2,1H3,(H4,9,10,11)
InChIKeyBNETVTDOONJEAN-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.53
Rot. Bonds1

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

2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine (PubChem CID 123579693) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine.

Molecular Properties

Compound Name2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine
PubChem CID123579693
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine
SMILESCC1=CCC(N=C(N)N)C=C1
InChIInChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-4,7H,5H2,1H3,(H4,9,10,11)
InChIKeyBNETVTDOONJEAN-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine?
The IUPAC name of 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine (CID 123579693) is 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine.
What is the SMILES notation for 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine?
The canonical SMILES for 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine is CC1=CCC(N=C(N)N)C=C1.
What is the InChIKey of 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine?
The InChIKey is BNETVTDOONJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-4,7H,5H2,1H3,(H4,9,10,11).
What are the key properties of 2-(4-methylcyclohexa-2,4-dien-1-yl)guanidine?
2-(4-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-(4-methylcyclohexa-2,4-dien-1-yl)guanidine is sourced from PubChem (CID 123579693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).