butan-2-ylidenecyanamide

C5H8N2 — CID 20771819

IUPACbutan-2-ylidenecyanamide
SMILESCC/C(C)=N/C#N
InChIInChI=1S/C5H8N2/c1-3-5(2)7-4-6/h3H2,1-2H3/b7-5+
InChIKeyRXNOWEUYXQLYRQ-FNORWQNLSA-N
MW96.13 g/mol
LogP1.34
Rot. Bonds1

About butan-2-ylidenecyanamide

butan-2-ylidenecyanamide (PubChem CID 20771819) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is butan-2-ylidenecyanamide.

Molecular Properties

Compound Namebutan-2-ylidenecyanamide
PubChem CID20771819
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Namebutan-2-ylidenecyanamide
SMILESCC/C(C)=N/C#N
InChIInChI=1S/C5H8N2/c1-3-5(2)7-4-6/h3H2,1-2H3/b7-5+
InChIKeyRXNOWEUYXQLYRQ-FNORWQNLSA-N
XLogP1.34
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 butan-2-ylidenecyanamide?
The IUPAC name of butan-2-ylidenecyanamide (CID 20771819) is butan-2-ylidenecyanamide.
What is the SMILES notation for butan-2-ylidenecyanamide?
The canonical SMILES for butan-2-ylidenecyanamide is CC/C(C)=N/C#N.
What is the InChIKey of butan-2-ylidenecyanamide?
The InChIKey is RXNOWEUYXQLYRQ-FNORWQNLSA-N. The full InChI is InChI=1S/C5H8N2/c1-3-5(2)7-4-6/h3H2,1-2H3/b7-5+.
What are the key properties of butan-2-ylidenecyanamide?
butan-2-ylidenecyanamide has a molecular weight of 96.13 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylidenecyanamide is sourced from PubChem (CID 20771819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).