2-but-3-enylguanidine

C5H11N3 — CID 11205731

IUPAC2-but-3-enylguanidine
SMILESC=CCCN=C(N)N
InChIInChI=1S/C5H11N3/c1-2-3-4-8-5(6)7/h2H,1,3-4H2,(H4,6,7,8)
InChIKeyNBKVAFWPGGYSTP-UHFFFAOYSA-N
MW113.16 g/mol
LogP-0.16
Rot. Bonds3

About 2-but-3-enylguanidine

2-but-3-enylguanidine (PubChem CID 11205731) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-but-3-enylguanidine.

Molecular Properties

Compound Name2-but-3-enylguanidine
PubChem CID11205731
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name2-but-3-enylguanidine
SMILESC=CCCN=C(N)N
InChIInChI=1S/C5H11N3/c1-2-3-4-8-5(6)7/h2H,1,3-4H2,(H4,6,7,8)
InChIKeyNBKVAFWPGGYSTP-UHFFFAOYSA-N
XLogP-0.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylguanidine?
The IUPAC name of 2-but-3-enylguanidine (CID 11205731) is 2-but-3-enylguanidine.
What is the SMILES notation for 2-but-3-enylguanidine?
The canonical SMILES for 2-but-3-enylguanidine is C=CCCN=C(N)N.
What is the InChIKey of 2-but-3-enylguanidine?
The InChIKey is NBKVAFWPGGYSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-2-3-4-8-5(6)7/h2H,1,3-4H2,(H4,6,7,8).
What are the key properties of 2-but-3-enylguanidine?
2-but-3-enylguanidine has a molecular weight of 113.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylguanidine is sourced from PubChem (CID 11205731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).