N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide

C9H13N5 — CID 141033636

IUPACN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide
SMILESCC(C)C/C(N)=N\C(C#N)=C(\N)C#N
InChIInChI=1S/C9H13N5/c1-6(2)3-9(13)14-8(5-11)7(12)4-10/h6H,3,12H2,1-2H3,(H2,13,14)/b8-7+
InChIKeyWVIFSTDXMZXEEZ-BQYQJAHWSA-N
MW191.24 g/mol
LogP0.61
Rot. Bonds3

About N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide

N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide (PubChem CID 141033636) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide
PubChem CID141033636
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC NameN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide
SMILESCC(C)C/C(N)=N\C(C#N)=C(\N)C#N
InChIInChI=1S/C9H13N5/c1-6(2)3-9(13)14-8(5-11)7(12)4-10/h6H,3,12H2,1-2H3,(H2,13,14)/b8-7+
InChIKeyWVIFSTDXMZXEEZ-BQYQJAHWSA-N
XLogP0.61
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.61
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'-(2-amino-1,2-dicyanoethenyl)butanimidamide;hydrochloride
CID 85039956
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide;hydrochloride
CID 87880330
2-cyano-N'-(3-methylbut-2-en-2-yl)propanimidamide
CID 123441225
N'-[(E)-2-amino-1,2-dicyanoethenyl]pentanimidamide;hydrochloride
CID 140479762
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
CID 142655276
N'-[(E)-3-cyanobut-2-en-2-yl]propanimidamide
CID 145473984
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide;hydrochloride
CID 9794367
N'-[(Z)-2-amino-1,2-dicyanoethenyl]butanimidamide
CID 9794368
N'-(2-amino-1,2-dicyanoethenyl)butanimidamide
CID 85039957
N'-(2-amino-1,2-dicyanoethenyl)-2-methylpropanimidamide
CID 87880331
N'-[(E)-2-amino-1,2-dicyanoethenyl]pentanimidamide
CID 140479763

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide?
The IUPAC name of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide (CID 141033636) is N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide.
What is the SMILES notation for N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide?
The canonical SMILES for N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide is CC(C)C/C(N)=N\C(C#N)=C(\N)C#N.
What is the InChIKey of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide?
The InChIKey is WVIFSTDXMZXEEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H13N5/c1-6(2)3-9(13)14-8(5-11)7(12)4-10/h6H,3,12H2,1-2H3,(H2,13,14)/b8-7+.
What are the key properties of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide?
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide has a molecular weight of 191.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide is sourced from PubChem (CID 141033636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).