pent-1-en-3-ylidenecyanamide

C6H8N2 — CID 122608342

IUPACpent-1-en-3-ylidenecyanamide
SMILESC=C/C(CC)=N\C#N
InChIInChI=1S/C6H8N2/c1-3-6(4-2)8-5-7/h3H,1,4H2,2H3/b8-6+
InChIKeyQSHBGAWWNNAJFY-SOFGYWHQSA-N
MW108.14 g/mol
LogP1.50
Rot. Bonds2

About pent-1-en-3-ylidenecyanamide

pent-1-en-3-ylidenecyanamide (PubChem CID 122608342) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is pent-1-en-3-ylidenecyanamide.

Molecular Properties

Compound Namepent-1-en-3-ylidenecyanamide
PubChem CID122608342
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Namepent-1-en-3-ylidenecyanamide
SMILESC=C/C(CC)=N\C#N
InChIInChI=1S/C6H8N2/c1-3-6(4-2)8-5-7/h3H,1,4H2,2H3/b8-6+
InChIKeyQSHBGAWWNNAJFY-SOFGYWHQSA-N
XLogP1.50
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-1-en-3-ylidenecyanamide?
The IUPAC name of pent-1-en-3-ylidenecyanamide (CID 122608342) is pent-1-en-3-ylidenecyanamide.
What is the SMILES notation for pent-1-en-3-ylidenecyanamide?
The canonical SMILES for pent-1-en-3-ylidenecyanamide is C=C/C(CC)=N\C#N.
What is the InChIKey of pent-1-en-3-ylidenecyanamide?
The InChIKey is QSHBGAWWNNAJFY-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8N2/c1-3-6(4-2)8-5-7/h3H,1,4H2,2H3/b8-6+.
What are the key properties of pent-1-en-3-ylidenecyanamide?
pent-1-en-3-ylidenecyanamide has a molecular weight of 108.14 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-ylidenecyanamide is sourced from PubChem (CID 122608342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).