2-[(1Z)-buta-1,3-dienyl]guanidine

C5H9N3 — CID 88977175

IUPAC2-[(1Z)-buta-1,3-dienyl]guanidine
SMILESC=C/C=C\N=C(N)N
InChIInChI=1S/C5H9N3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H4,6,7,8)/b4-3-
InChIKeyRSHPXOYJDFAQSU-ARJAWSKDSA-N
MW111.15 g/mol
LogP-0.04
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]guanidine

2-[(1Z)-buta-1,3-dienyl]guanidine (PubChem CID 88977175) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]guanidine
PubChem CID88977175
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name2-[(1Z)-buta-1,3-dienyl]guanidine
SMILESC=C/C=C\N=C(N)N
InChIInChI=1S/C5H9N3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H4,6,7,8)/b4-3-
InChIKeyRSHPXOYJDFAQSU-ARJAWSKDSA-N
XLogP-0.04
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 5-0.04
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]guanidine (CID 88977175) is 2-[(1Z)-buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]guanidine is C=C/C=C\N=C(N)N.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]guanidine?
The InChIKey is RSHPXOYJDFAQSU-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H9N3/c1-2-3-4-8-5(6)7/h2-4H,1H2,(H4,6,7,8)/b4-3-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]guanidine?
2-[(1Z)-buta-1,3-dienyl]guanidine has a molecular weight of 111.15 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]guanidine is sourced from PubChem (CID 88977175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).