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

C9H14ClN5 — CID 142655276

IUPACN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
SMILESCC(C)C/C(N)=N\C(C#N)=C(\N)C#N.Cl
InChIInChI=1S/C9H13N5.ClH/c1-6(2)3-9(13)14-8(5-11)7(12)4-10;/h6H,3,12H2,1-2H3,(H2,13,14);1H/b8-7+;
InChIKeyJXZRORDLUZXYOZ-USRGLUTNSA-N
MW227.70 g/mol
LogP1.03
Rot. Bonds3

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

N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride (PubChem CID 142655276) has the molecular formula C9H14ClN5 and a molecular weight of 227.70 g/mol. Its IUPAC name is N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
PubChem CID142655276
Molecular FormulaC9H14ClN5
Molecular Weight227.70 g/mol
Exact Mass227.09
IUPAC NameN'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride
SMILESCC(C)C/C(N)=N\C(C#N)=C(\N)C#N.Cl
InChIInChI=1S/C9H13N5.ClH/c1-6(2)3-9(13)14-8(5-11)7(12)4-10;/h6H,3,12H2,1-2H3,(H2,13,14);1H/b8-7+;
InChIKeyJXZRORDLUZXYOZ-USRGLUTNSA-N
XLogP1.03
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.03
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'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride?
The IUPAC name of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride (CID 142655276) is N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride.
What is the SMILES notation for N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride?
The canonical SMILES for N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride is CC(C)C/C(N)=N\C(C#N)=C(\N)C#N.Cl.
What is the InChIKey of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride?
The InChIKey is JXZRORDLUZXYOZ-USRGLUTNSA-N. The full InChI is InChI=1S/C9H13N5.ClH/c1-6(2)3-9(13)14-8(5-11)7(12)4-10;/h6H,3,12H2,1-2H3,(H2,13,14);1H/b8-7+;.
What are the key properties of N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride?
N'-[(E)-2-amino-1,2-dicyanoethenyl]-3-methylbutanimidamide;hydrochloride has a molecular weight of 227.70 g/mol, XLogP of 1.03, 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;hydrochloride is sourced from PubChem (CID 142655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).