2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine

C11H17N3 — CID 142843945

IUPAC2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine
SMILESC/C=C1\C=CC(CN=C(N)N)=CCC1
InChIInChI=1S/C11H17N3/c1-2-9-4-3-5-10(7-6-9)8-14-11(12)13/h2,5-7H,3-4,8H2,1H3,(H4,12,13,14)/b9-2-
InChIKeyGZZGKWZTEALWDX-MBXJOHMKSA-N
MW191.28 g/mol
LogP1.48
Rot. Bonds2

About 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine

2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine (PubChem CID 142843945) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine
PubChem CID142843945
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine
SMILESC/C=C1\C=CC(CN=C(N)N)=CCC1
InChIInChI=1S/C11H17N3/c1-2-9-4-3-5-10(7-6-9)8-14-11(12)13/h2,5-7H,3-4,8H2,1H3,(H4,12,13,14)/b9-2-
InChIKeyGZZGKWZTEALWDX-MBXJOHMKSA-N
XLogP1.48
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.48
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-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine?
The IUPAC name of 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine (CID 142843945) is 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine?
The canonical SMILES for 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine is C/C=C1\C=CC(CN=C(N)N)=CCC1.
What is the InChIKey of 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine?
The InChIKey is GZZGKWZTEALWDX-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H17N3/c1-2-9-4-3-5-10(7-6-9)8-14-11(12)13/h2,5-7H,3-4,8H2,1H3,(H4,12,13,14)/b9-2-.
What are the key properties of 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine?
2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine has a molecular weight of 191.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine is sourced from PubChem (CID 142843945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).