2-cyanobut-2-enimidamide

C5H7N3 — CID 123857678

IUPAC2-cyanobut-2-enimidamide
SMILES[H]/N=C(\N)C(C#N)=CC
InChIInChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h2H,1H3,(H3,7,8)
InChIKeyCVRJYTQQQCMMGL-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.39
Rot. Bonds1

About 2-cyanobut-2-enimidamide

2-cyanobut-2-enimidamide (PubChem CID 123857678) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-cyanobut-2-enimidamide.

Molecular Properties

Compound Name2-cyanobut-2-enimidamide
PubChem CID123857678
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name2-cyanobut-2-enimidamide
SMILES[H]/N=C(\N)C(C#N)=CC
InChIInChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h2H,1H3,(H3,7,8)
InChIKeyCVRJYTQQQCMMGL-UHFFFAOYSA-N
XLogP0.39
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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 2-cyanobut-2-enimidamide?
The IUPAC name of 2-cyanobut-2-enimidamide (CID 123857678) is 2-cyanobut-2-enimidamide.
What is the SMILES notation for 2-cyanobut-2-enimidamide?
The canonical SMILES for 2-cyanobut-2-enimidamide is [H]/N=C(\N)C(C#N)=CC.
What is the InChIKey of 2-cyanobut-2-enimidamide?
The InChIKey is CVRJYTQQQCMMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3/c1-2-4(3-6)5(7)8/h2H,1H3,(H3,7,8).
What are the key properties of 2-cyanobut-2-enimidamide?
2-cyanobut-2-enimidamide has a molecular weight of 109.13 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobut-2-enimidamide is sourced from PubChem (CID 123857678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).