but-3-en-2-ylidenecyanamide

C5H6N2 — CID 145048996

IUPACbut-3-en-2-ylidenecyanamide
SMILESC=C/C(C)=N/C#N
InChIInChI=1S/C5H6N2/c1-3-5(2)7-4-6/h3H,1H2,2H3/b7-5+
InChIKeySZYKUVMGNRTEQO-FNORWQNLSA-N
MW94.12 g/mol
LogP1.11
Rot. Bonds1

About but-3-en-2-ylidenecyanamide

but-3-en-2-ylidenecyanamide (PubChem CID 145048996) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is but-3-en-2-ylidenecyanamide.

Molecular Properties

Compound Namebut-3-en-2-ylidenecyanamide
PubChem CID145048996
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Namebut-3-en-2-ylidenecyanamide
SMILESC=C/C(C)=N/C#N
InChIInChI=1S/C5H6N2/c1-3-5(2)7-4-6/h3H,1H2,2H3/b7-5+
InChIKeySZYKUVMGNRTEQO-FNORWQNLSA-N
XLogP1.11
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 51.11
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'}

Analyze but-3-en-2-ylidenecyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-ylidenecyanamide?
The IUPAC name of but-3-en-2-ylidenecyanamide (CID 145048996) is but-3-en-2-ylidenecyanamide.
What is the SMILES notation for but-3-en-2-ylidenecyanamide?
The canonical SMILES for but-3-en-2-ylidenecyanamide is C=C/C(C)=N/C#N.
What is the InChIKey of but-3-en-2-ylidenecyanamide?
The InChIKey is SZYKUVMGNRTEQO-FNORWQNLSA-N. The full InChI is InChI=1S/C5H6N2/c1-3-5(2)7-4-6/h3H,1H2,2H3/b7-5+.
What are the key properties of but-3-en-2-ylidenecyanamide?
but-3-en-2-ylidenecyanamide has a molecular weight of 94.12 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-ylidenecyanamide is sourced from PubChem (CID 145048996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).