1-but-2-ynyl-2-methylguanidine

C6H11N3 — CID 115865548

IUPAC1-but-2-ynyl-2-methylguanidine
SMILESCC#CCN/C(N)=N/C
InChIInChI=1S/C6H11N3/c1-3-4-5-9-6(7)8-2/h5H2,1-2H3,(H3,7,8,9)
InChIKeySIDDSNKYVYUOMK-UHFFFAOYSA-N
MW125.17 g/mol
LogP-0.46
Rot. Bonds1

About 1-but-2-ynyl-2-methylguanidine

1-but-2-ynyl-2-methylguanidine (PubChem CID 115865548) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-but-2-ynyl-2-methylguanidine.

Molecular Properties

Compound Name1-but-2-ynyl-2-methylguanidine
PubChem CID115865548
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name1-but-2-ynyl-2-methylguanidine
SMILESCC#CCN/C(N)=N/C
InChIInChI=1S/C6H11N3/c1-3-4-5-9-6(7)8-2/h5H2,1-2H3,(H3,7,8,9)
InChIKeySIDDSNKYVYUOMK-UHFFFAOYSA-N
XLogP-0.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 5-0.46
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-2-methylguanidine?
The IUPAC name of 1-but-2-ynyl-2-methylguanidine (CID 115865548) is 1-but-2-ynyl-2-methylguanidine.
What is the SMILES notation for 1-but-2-ynyl-2-methylguanidine?
The canonical SMILES for 1-but-2-ynyl-2-methylguanidine is CC#CCN/C(N)=N/C.
What is the InChIKey of 1-but-2-ynyl-2-methylguanidine?
The InChIKey is SIDDSNKYVYUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-3-4-5-9-6(7)8-2/h5H2,1-2H3,(H3,7,8,9).
What are the key properties of 1-but-2-ynyl-2-methylguanidine?
1-but-2-ynyl-2-methylguanidine has a molecular weight of 125.17 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-methylguanidine is sourced from PubChem (CID 115865548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).