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

C8H11N5 — CID 85039957

IUPACN'-(2-amino-1,2-dicyanoethenyl)butanimidamide
SMILESCCC/C(N)=N\C(C#N)=C(N)C#N
InChIInChI=1S/C8H11N5/c1-2-3-8(12)13-7(5-10)6(11)4-9/h2-3,11H2,1H3,(H2,12,13)
InChIKeyDPDDQMZYJRIFLI-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.36
Rot. Bonds3

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

N'-(2-amino-1,2-dicyanoethenyl)butanimidamide (PubChem CID 85039957) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is N'-(2-amino-1,2-dicyanoethenyl)butanimidamide.

Molecular Properties

Compound NameN'-(2-amino-1,2-dicyanoethenyl)butanimidamide
PubChem CID85039957
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC NameN'-(2-amino-1,2-dicyanoethenyl)butanimidamide
SMILESCCC/C(N)=N\C(C#N)=C(N)C#N
InChIInChI=1S/C8H11N5/c1-2-3-8(12)13-7(5-10)6(11)4-9/h2-3,11H2,1H3,(H2,12,13)
InChIKeyDPDDQMZYJRIFLI-UHFFFAOYSA-N
XLogP0.36
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.36
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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Related Compounds

N'-[(Z)-2-amino-1,2-dicyanoethenyl]ethanimidamide
CID 134890750
N'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
CID 85039956
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide;hydrochloride
CID 87880330
N'-[(E)-2-amino-1,2-dicyanoethenyl]pentanimidamide;hydrochloride
CID 140479762
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide
CID 141033636
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
CID 142655276
N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide
CID 145473984
N'-(2-amino-1,2-dicyanoethenyl)-2-iminopropanimidamide
CID 148508577
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide;hydrochloride
CID 9794367
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide
CID 9794368
N'-(1,1-dicyanoprop-1-en-2-yl)ethanimidamide
CID 55281579
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide
CID 87880331

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide?
The IUPAC name of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide (CID 85039957) is N'-(2-amino-1,2-dicyanoethenyl)butanimidamide.
What is the SMILES notation for N'-(2-amino-1,2-dicyanoethenyl)butanimidamide?
The canonical SMILES for N'-(2-amino-1,2-dicyanoethenyl)butanimidamide is CCC/C(N)=N\C(C#N)=C(N)C#N.
What is the InChIKey of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide?
The InChIKey is DPDDQMZYJRIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-2-3-8(12)13-7(5-10)6(11)4-9/h2-3,11H2,1H3,(H2,12,13).
What are the key properties of N'-(2-amino-1,2-dicyanoethenyl)butanimidamide?
N'-(2-amino-1,2-dicyanoethenyl)butanimidamide has a molecular weight of 177.21 g/mol, XLogP of 0.36, 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 is sourced from PubChem (CID 85039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).