2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine

C8H11ClN4 — CID 174321835

IUPAC2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/C1=C(Cl)CCC=C1
InChIInChI=1S/C8H11ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1,3,5H,2,4H2,(H4,10,11,13)/b12-5+
InChIKeyJUYRQUNCIHKAHX-LFYBBSHMSA-N
MW198.66 g/mol
LogP1.09
Rot. Bonds2

About 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine

2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine (PubChem CID 174321835) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine
PubChem CID174321835
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/C1=C(Cl)CCC=C1
InChIInChI=1S/C8H11ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1,3,5H,2,4H2,(H4,10,11,13)/b12-5+
InChIKeyJUYRQUNCIHKAHX-LFYBBSHMSA-N
XLogP1.09
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine (CID 174321835) is 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine is NC(N)=N/N=C/C1=C(Cl)CCC=C1.
What is the InChIKey of 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine?
The InChIKey is JUYRQUNCIHKAHX-LFYBBSHMSA-N. The full InChI is InChI=1S/C8H11ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1,3,5H,2,4H2,(H4,10,11,13)/b12-5+.
What are the key properties of 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine?
2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine has a molecular weight of 198.66 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chlorocyclohexa-1,5-dien-1-yl)methylideneamino]guanidine is sourced from PubChem (CID 174321835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).