butylidenecyanamide

C5H8N2 — CID 21412158

IUPACbutylidenecyanamide
SMILESCCC/C=N/C#N
InChIInChI=1S/C5H8N2/c1-2-3-4-7-5-6/h4H,2-3H2,1H3/b7-4+
InChIKeyDYMZWCSBCGMJLS-QPJJXVBHSA-N
MW96.13 g/mol
LogP1.34
Rot. Bonds2

About butylidenecyanamide

butylidenecyanamide (PubChem CID 21412158) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is butylidenecyanamide.

Molecular Properties

Compound Namebutylidenecyanamide
PubChem CID21412158
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Namebutylidenecyanamide
SMILESCCC/C=N/C#N
InChIInChI=1S/C5H8N2/c1-2-3-4-7-5-6/h4H,2-3H2,1H3/b7-4+
InChIKeyDYMZWCSBCGMJLS-QPJJXVBHSA-N
XLogP1.34
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.34
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 butylidenecyanamide?
The IUPAC name of butylidenecyanamide (CID 21412158) is butylidenecyanamide.
What is the SMILES notation for butylidenecyanamide?
The canonical SMILES for butylidenecyanamide is CCC/C=N/C#N.
What is the InChIKey of butylidenecyanamide?
The InChIKey is DYMZWCSBCGMJLS-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-3-4-7-5-6/h4H,2-3H2,1H3/b7-4+.
What are the key properties of butylidenecyanamide?
butylidenecyanamide has a molecular weight of 96.13 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylidenecyanamide is sourced from PubChem (CID 21412158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).