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

C21H15N4O4+ — CID 7642868

IUPAC4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H14N4O4/c22-10-17-15(12-1-3-14(4-2-12)25(26)27)8-18-16-9-20-19(28-11-29-20)7-13(16)5-6-24(18)21(17)23/h1-4,7-9,23H,5-6,11H2/p+1
InChIKeyROSYGBOEQGMZTP-UHFFFAOYSA-O
MW387.38 g/mol
LogP2.95
Rot. Bonds2

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

4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile (PubChem CID 7642868) has the molecular formula C21H15N4O4+ and a molecular weight of 387.38 g/mol. Its IUPAC name is 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
PubChem CID7642868
Molecular FormulaC21H15N4O4+
Molecular Weight387.38 g/mol
Exact Mass387.11
IUPAC Name4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H14N4O4/c22-10-17-15(12-1-3-14(4-2-12)25(26)27)8-18-16-9-20-19(28-11-29-20)7-13(16)5-6-24(18)21(17)23/h1-4,7-9,23H,5-6,11H2/p+1
InChIKeyROSYGBOEQGMZTP-UHFFFAOYSA-O
XLogP2.95
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The IUPAC name of 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile (CID 7642868) is 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The canonical SMILES for 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2[n+](c1N)CCc1cc3c(cc1-2)OCO3.
What is the InChIKey of 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
The InChIKey is ROSYGBOEQGMZTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14N4O4/c22-10-17-15(12-1-3-14(4-2-12)25(26)27)8-18-16-9-20-19(28-11-29-20)7-13(16)5-6-24(18)21(17)23/h1-4,7-9,23H,5-6,11H2/p+1.
What are the key properties of 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile?
4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile has a molecular weight of 387.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile is sourced from PubChem (CID 7642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).