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

C9H14ClN3O4 — CID 10682999

IUPAC[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate
SMILESC/C=C/C(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H14N3.ClHO4/c1-4-5-9(8-11)12(2,3)7-6-10;2-1(3,4)5/h4-5,9H,7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b5-4+;
InChIKeySAAJMNNNNHAMFI-FXRZFVDSSA-M
MW263.68 g/mol
LogP-3.70
Rot. Bonds3

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

[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate (PubChem CID 10682999) has the molecular formula C9H14ClN3O4 and a molecular weight of 263.68 g/mol. Its IUPAC name is [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate
PubChem CID10682999
Molecular FormulaC9H14ClN3O4
Molecular Weight263.68 g/mol
Exact Mass263.07
IUPAC Name[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate
SMILESC/C=C/C(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H14N3.ClHO4/c1-4-5-9(8-11)12(2,3)7-6-10;2-1(3,4)5/h4-5,9H,7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b5-4+;
InChIKeySAAJMNNNNHAMFI-FXRZFVDSSA-M
XLogP-3.70
TPSA139.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 5-3.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 perchlorate?
The IUPAC name of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate (CID 10682999) is [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate.
What is the SMILES notation for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate?
The canonical SMILES for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate is C/C=C/C(C#N)[N+](C)(C)CC#N.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate?
The InChIKey is SAAJMNNNNHAMFI-FXRZFVDSSA-M. The full InChI is InChI=1S/C9H14N3.ClHO4/c1-4-5-9(8-11)12(2,3)7-6-10;2-1(3,4)5/h4-5,9H,7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b5-4+;.
What are the key properties of [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate?
[(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate has a molecular weight of 263.68 g/mol, XLogP of -3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanobut-2-enyl]-(cyanomethyl)-dimethylazanium perchlorate is sourced from PubChem (CID 10682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).