1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine

C6H11N3 — CID 148836476

IUPAC1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C=C\C=C
InChIInChI=1S/C6H11N3/c1-3-4-5-9(2)6(7)8/h3-5H,1H2,2H3,(H3,7,8)/b5-4-
InChIKeyOURMRVZHTJJBKS-PLNGDYQASA-N
MW125.17 g/mol
LogP0.51
Rot. Bonds2

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

1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine (PubChem CID 148836476) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine
PubChem CID148836476
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C=C\C=C
InChIInChI=1S/C6H11N3/c1-3-4-5-9(2)6(7)8/h3-5H,1H2,2H3,(H3,7,8)/b5-4-
InChIKeyOURMRVZHTJJBKS-PLNGDYQASA-N
XLogP0.51
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.51
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 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine (CID 148836476) is 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine is [H]/N=C(\N)N(C)/C=C\C=C.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine?
The InChIKey is OURMRVZHTJJBKS-PLNGDYQASA-N. The full InChI is InChI=1S/C6H11N3/c1-3-4-5-9(2)6(7)8/h3-5H,1H2,2H3,(H3,7,8)/b5-4-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine?
1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine has a molecular weight of 125.17 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-1-methylguanidine is sourced from PubChem (CID 148836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).