[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium

C9H14N3+ — CID 10683000

IUPAC[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium
SMILESC/C=C/C(C#N)[N+](C)(C)CC#N
InChIInChI=1S/C9H14N3/c1-4-5-9(8-11)12(2,3)7-6-10/h4-5,9H,7H2,1-3H3/q+1/b5-4+
InChIKeyNAAOTIBSDZCGOU-SNAWJCMRSA-N
MW164.23 g/mol
LogP1.05
Rot. Bonds3

About [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium

[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium (PubChem CID 10683000) has the molecular formula C9H14N3+ and a molecular weight of 164.23 g/mol. Its IUPAC name is [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium.

Molecular Properties

Compound Name[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium
PubChem CID10683000
Molecular FormulaC9H14N3+
Molecular Weight164.23 g/mol
Exact Mass164.12
IUPAC Name[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium
SMILESC/C=C/C(C#N)[N+](C)(C)CC#N
InChIInChI=1S/C9H14N3/c1-4-5-9(8-11)12(2,3)7-6-10/h4-5,9H,7H2,1-3H3/q+1/b5-4+
InChIKeyNAAOTIBSDZCGOU-SNAWJCMRSA-N
XLogP1.05
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium?
The IUPAC name of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium (CID 10683000) is [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium.
What is the SMILES notation for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium?
The canonical SMILES for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium is C/C=C/C(C#N)[N+](C)(C)CC#N.
What is the InChIKey of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium?
The InChIKey is NAAOTIBSDZCGOU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N3/c1-4-5-9(8-11)12(2,3)7-6-10/h4-5,9H,7H2,1-3H3/q+1/b5-4+.
What are the key properties of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium?
[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium has a molecular weight of 164.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium is sourced from PubChem (CID 10683000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).