[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate

C12H12Cl2N2O4 — CID 140850303

IUPAC[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C/C=C(/Cl)c1ccc(C#N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H12ClN2.ClHO4/c1-15(2)8-7-12(13)11-5-3-10(9-14)4-6-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b12-7+;
InChIKeyNIYCABGPIXWHNG-RRAJOLSVSA-M
MW319.14 g/mol
LogP-2.28
Rot. Bonds2

About [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate

[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 140850303) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate
PubChem CID140850303
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C/C=C(/Cl)c1ccc(C#N)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H12ClN2.ClHO4/c1-15(2)8-7-12(13)11-5-3-10(9-14)4-6-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b12-7+;
InChIKeyNIYCABGPIXWHNG-RRAJOLSVSA-M
XLogP-2.28
TPSA119.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1-chloro-3-oxoprop-1-enyl]benzonitrile
CID 35767375
4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile
CID 102346043
4-[(Z)-1-chloro-3-hydroxybut-1-enyl]benzonitrile
CID 10846012
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
4-(1-chloro-2-methylprop-1-enyl)benzonitrile
CID 142971985
4-[(Z)-5-hydroxypent-2-en-3-yl]benzonitrile
CID 101125780
propan-2-yl 4-cyanobenzenecarbodithioate
CID 156556033
2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
CID 5473313
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate (CID 140850303) is [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate is C[N+](C)=C/C=C(/Cl)c1ccc(C#N)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is NIYCABGPIXWHNG-RRAJOLSVSA-M. The full InChI is InChI=1S/C12H12ClN2.ClHO4/c1-15(2)8-7-12(13)11-5-3-10(9-14)4-6-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b12-7+;.
What are the key properties of [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate?
[(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 319.14 g/mol, XLogP of -2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloro-3-(4-cyanophenyl)prop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 140850303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).