2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine

C12H17N3 — CID 129185211

IUPAC2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine
SMILESNC(N)=Nc1cccc2c1CCCCC2
InChIInChI=1S/C12H17N3/c13-12(14)15-11-8-4-6-9-5-2-1-3-7-10(9)11/h4,6,8H,1-3,5,7H2,(H4,13,14,15)
InChIKeyXKKLHPKBKKJFMP-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.86
Rot. Bonds1

About 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine

2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine (PubChem CID 129185211) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine
PubChem CID129185211
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine
SMILESNC(N)=Nc1cccc2c1CCCCC2
InChIInChI=1S/C12H17N3/c13-12(14)15-11-8-4-6-9-5-2-1-3-7-10(9)11/h4,6,8H,1-3,5,7H2,(H4,13,14,15)
InChIKeyXKKLHPKBKKJFMP-UHFFFAOYSA-N
XLogP1.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.86
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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine (CID 129185211) is 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine is NC(N)=Nc1cccc2c1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine?
The InChIKey is XKKLHPKBKKJFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-12(14)15-11-8-4-6-9-5-2-1-3-7-10(9)11/h4,6,8H,1-3,5,7H2,(H4,13,14,15).
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine?
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine has a molecular weight of 203.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine is sourced from PubChem (CID 129185211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).