(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide

C7H9BrN4 — CID 166992371

IUPAC(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
SMILESC/C=C\C(N)=N\C(C#N)=C(/N)Br
InChIInChI=1S/C7H9BrN4/c1-2-3-6(10)12-5(4-9)7(8)11/h2-3H,11H2,1H3,(H2,10,12)/b3-2-,7-5-
InChIKeyJLZSPWFOPFBQAM-ZSBGFAJOSA-N
MW229.08 g/mol
LogP0.97
Rot. Bonds2

About (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide

(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide (PubChem CID 166992371) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
PubChem CID166992371
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
SMILESC/C=C\C(N)=N\C(C#N)=C(/N)Br
InChIInChI=1S/C7H9BrN4/c1-2-3-6(10)12-5(4-9)7(8)11/h2-3H,11H2,1H3,(H2,10,12)/b3-2-,7-5-
InChIKeyJLZSPWFOPFBQAM-ZSBGFAJOSA-N
XLogP0.97
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide?
The IUPAC name of (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide (CID 166992371) is (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide.
What is the SMILES notation for (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide?
The canonical SMILES for (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide is C/C=C\C(N)=N\C(C#N)=C(/N)Br.
What is the InChIKey of (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide?
The InChIKey is JLZSPWFOPFBQAM-ZSBGFAJOSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-2-3-6(10)12-5(4-9)7(8)11/h2-3H,11H2,1H3,(H2,10,12)/b3-2-,7-5-.
What are the key properties of (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide?
(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide has a molecular weight of 229.08 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide is sourced from PubChem (CID 166992371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).