N'-(cyanomethyl)propanimidamide

C5H9N3 — CID 10898674

IUPACN'-(cyanomethyl)propanimidamide
SMILESCC/C(N)=N\CC#N
InChIInChI=1S/C5H9N3/c1-2-5(7)8-4-3-6/h2,4H2,1H3,(H2,7,8)
InChIKeyMLGCJYXIUPJQMP-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.28
Rot. Bonds2

About N'-(cyanomethyl)propanimidamide

N'-(cyanomethyl)propanimidamide (PubChem CID 10898674) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is N'-(cyanomethyl)propanimidamide.

Molecular Properties

Compound NameN'-(cyanomethyl)propanimidamide
PubChem CID10898674
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC NameN'-(cyanomethyl)propanimidamide
SMILESCC/C(N)=N\CC#N
InChIInChI=1S/C5H9N3/c1-2-5(7)8-4-3-6/h2,4H2,1H3,(H2,7,8)
InChIKeyMLGCJYXIUPJQMP-UHFFFAOYSA-N
XLogP0.28
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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 N'-(cyanomethyl)propanimidamide?
The IUPAC name of N'-(cyanomethyl)propanimidamide (CID 10898674) is N'-(cyanomethyl)propanimidamide.
What is the SMILES notation for N'-(cyanomethyl)propanimidamide?
The canonical SMILES for N'-(cyanomethyl)propanimidamide is CC/C(N)=N\CC#N.
What is the InChIKey of N'-(cyanomethyl)propanimidamide?
The InChIKey is MLGCJYXIUPJQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-2-5(7)8-4-3-6/h2,4H2,1H3,(H2,7,8).
What are the key properties of N'-(cyanomethyl)propanimidamide?
N'-(cyanomethyl)propanimidamide has a molecular weight of 111.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)propanimidamide is sourced from PubChem (CID 10898674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).