N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride

C8H12ClN5 — CID 85039956

IUPACN'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
SMILESCCC/C(N)=N\C(C#N)=C(N)C#N.Cl
InChIInChI=1S/C8H11N5.ClH/c1-2-3-8(12)13-7(5-10)6(11)4-9;/h2-3,11H2,1H3,(H2,12,13);1H
InChIKeySCFNPQMHUCNVOQ-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.78
Rot. Bonds3

About N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride

N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride (PubChem CID 85039956) has the molecular formula C8H12ClN5 and a molecular weight of 213.67 g/mol. Its IUPAC name is N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
PubChem CID85039956
Molecular FormulaC8H12ClN5
Molecular Weight213.67 g/mol
Exact Mass213.08
IUPAC NameN'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
SMILESCCC/C(N)=N\C(C#N)=C(N)C#N.Cl
InChIInChI=1S/C8H11N5.ClH/c1-2-3-8(12)13-7(5-10)6(11)4-9;/h2-3,11H2,1H3,(H2,12,13);1H
InChIKeySCFNPQMHUCNVOQ-UHFFFAOYSA-N
XLogP0.78
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride?
The IUPAC name of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride (CID 85039956) is N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride.
What is the SMILES notation for N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride?
The canonical SMILES for N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride is CCC/C(N)=N\C(C#N)=C(N)C#N.Cl.
What is the InChIKey of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride?
The InChIKey is SCFNPQMHUCNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5.ClH/c1-2-3-8(12)13-7(5-10)6(11)4-9;/h2-3,11H2,1H3,(H2,12,13);1H.
What are the key properties of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride?
N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride has a molecular weight of 213.67 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride is sourced from PubChem (CID 85039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).