4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile

C21H14Cl2N3O2+ — CID 7678092

IUPAC4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H13Cl2N3O2/c22-16-2-1-11(5-17(16)23)13-7-18-14-8-20-19(27-10-28-20)6-12(14)3-4-26(18)21(25)15(13)9-24/h1-2,5-8,25H,3-4,10H2/p+1
InChIKeyZLLISZZHOJYVMQ-UHFFFAOYSA-O
MW411.27 g/mol
LogP4.35
Rot. Bonds1

About 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile

4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile (PubChem CID 7678092) has the molecular formula C21H14Cl2N3O2+ and a molecular weight of 411.27 g/mol. Its IUPAC name is 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
PubChem CID7678092
Molecular FormulaC21H14Cl2N3O2+
Molecular Weight411.27 g/mol
Exact Mass410.05
IUPAC Name4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)c(Cl)c2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H13Cl2N3O2/c22-16-2-1-11(5-17(16)23)13-7-18-14-8-20-19(27-10-28-20)6-12(14)3-4-26(18)21(25)15(13)9-24/h1-2,5-8,25H,3-4,10H2/p+1
InChIKeyZLLISZZHOJYVMQ-UHFFFAOYSA-O
XLogP4.35
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile (CID 7678092) is 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The canonical SMILES for 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile is N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3.
What is the InChIKey of 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The InChIKey is ZLLISZZHOJYVMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13Cl2N3O2/c22-16-2-1-11(5-17(16)23)13-7-18-14-8-20-19(27-10-28-20)6-12(14)3-4-26(18)21(25)15(13)9-24/h1-2,5-8,25H,3-4,10H2/p+1.
What are the key properties of 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile has a molecular weight of 411.27 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dichlorophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile is sourced from PubChem (CID 7678092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).