1-cyano-2,3-bis(prop-2-enyl)guanidine

C8H12N4 — CID 54000790

IUPAC1-cyano-2,3-bis(prop-2-enyl)guanidine
SMILESC=CC/N=C(\NC#N)NCC=C
InChIInChI=1S/C8H12N4/c1-3-5-10-8(12-7-9)11-6-4-2/h3-4H,1-2,5-6H2,(H2,10,11,12)
InChIKeyKLLDQQPWMPFBOF-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.37
Rot. Bonds4

About 1-cyano-2,3-bis(prop-2-enyl)guanidine

1-cyano-2,3-bis(prop-2-enyl)guanidine (PubChem CID 54000790) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-cyano-2,3-bis(prop-2-enyl)guanidine.

Molecular Properties

Compound Name1-cyano-2,3-bis(prop-2-enyl)guanidine
PubChem CID54000790
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1-cyano-2,3-bis(prop-2-enyl)guanidine
SMILESC=CC/N=C(\NC#N)NCC=C
InChIInChI=1S/C8H12N4/c1-3-5-10-8(12-7-9)11-6-4-2/h3-4H,1-2,5-6H2,(H2,10,11,12)
InChIKeyKLLDQQPWMPFBOF-UHFFFAOYSA-N
XLogP0.37
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-cyano-2,3-bis(prop-2-enyl)guanidine?
The IUPAC name of 1-cyano-2,3-bis(prop-2-enyl)guanidine (CID 54000790) is 1-cyano-2,3-bis(prop-2-enyl)guanidine.
What is the SMILES notation for 1-cyano-2,3-bis(prop-2-enyl)guanidine?
The canonical SMILES for 1-cyano-2,3-bis(prop-2-enyl)guanidine is C=CC/N=C(\NC#N)NCC=C.
What is the InChIKey of 1-cyano-2,3-bis(prop-2-enyl)guanidine?
The InChIKey is KLLDQQPWMPFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-5-10-8(12-7-9)11-6-4-2/h3-4H,1-2,5-6H2,(H2,10,11,12).
What are the key properties of 1-cyano-2,3-bis(prop-2-enyl)guanidine?
1-cyano-2,3-bis(prop-2-enyl)guanidine has a molecular weight of 164.21 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,3-bis(prop-2-enyl)guanidine is sourced from PubChem (CID 54000790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).