3-cyanobut-3-enimidamide

C5H7N3 — CID 169435888

IUPAC3-cyanobut-3-enimidamide
SMILES[H]/N=C(\N)CC(=C)C#N
InChIInChI=1S/C5H7N3/c1-4(3-6)2-5(7)8/h1-2H2,(H3,7,8)
InChIKeyPYJOPHYIURCRDR-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.39
Rot. Bonds2

About 3-cyanobut-3-enimidamide

3-cyanobut-3-enimidamide (PubChem CID 169435888) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 3-cyanobut-3-enimidamide.

Molecular Properties

Compound Name3-cyanobut-3-enimidamide
PubChem CID169435888
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name3-cyanobut-3-enimidamide
SMILES[H]/N=C(\N)CC(=C)C#N
InChIInChI=1S/C5H7N3/c1-4(3-6)2-5(7)8/h1-2H2,(H3,7,8)
InChIKeyPYJOPHYIURCRDR-UHFFFAOYSA-N
XLogP0.39
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobut-3-enimidamide?
The IUPAC name of 3-cyanobut-3-enimidamide (CID 169435888) is 3-cyanobut-3-enimidamide.
What is the SMILES notation for 3-cyanobut-3-enimidamide?
The canonical SMILES for 3-cyanobut-3-enimidamide is [H]/N=C(\N)CC(=C)C#N.
What is the InChIKey of 3-cyanobut-3-enimidamide?
The InChIKey is PYJOPHYIURCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3/c1-4(3-6)2-5(7)8/h1-2H2,(H3,7,8).
What are the key properties of 3-cyanobut-3-enimidamide?
3-cyanobut-3-enimidamide has a molecular weight of 109.13 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobut-3-enimidamide is sourced from PubChem (CID 169435888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).