6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

C16H13BrN2O4 — CID 71764941

IUPAC6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESO=[N+]([O-])c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1.[Br-]
InChIInChI=1S/C16H13N2O4.BrH/c19-18(20)14-3-1-13(2-4-14)17-6-5-11-7-15-16(22-10-21-15)8-12(11)9-17;/h1-4,7-9H,5-6,10H2;1H/q+1;/p-1
InChIKeyOFWNRKQORWSCAL-UHFFFAOYSA-M
MW377.19 g/mol
LogP-0.35
Rot. Bonds2

About 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (PubChem CID 71764941) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.

Molecular Properties

Compound Name6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
PubChem CID71764941
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESO=[N+]([O-])c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1.[Br-]
InChIInChI=1S/C16H13N2O4.BrH/c19-18(20)14-3-1-13(2-4-14)17-6-5-11-7-15-16(22-10-21-15)8-12(11)9-17;/h1-4,7-9H,5-6,10H2;1H/q+1;/p-1
InChIKeyOFWNRKQORWSCAL-UHFFFAOYSA-M
XLogP-0.35
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-amino-2-(4-nitrophenyl)-6,7-dihydro-[1,3]benzodioxolo[5,6-a]quinolizin-5-ium-3-carbonitrile
CID 7642868
24-[(4-nitrophenyl)methyl]-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
CID 118713481
5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
CID 11393673
17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 46906658
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 4-nitrobenzoate
CID 155553554
2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
CID 28888032
17-methoxy-N-[2-(4-nitrophenyl)ethyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-amine chloride
CID 56933490
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
CID 5348394
5,6-dibromo-9-(4-nitrophenyl)-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
CID 11214312

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The IUPAC name of 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (CID 71764941) is 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.
What is the SMILES notation for 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The canonical SMILES for 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is O=[N+]([O-])c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1.[Br-].
What is the InChIKey of 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The InChIKey is OFWNRKQORWSCAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N2O4.BrH/c19-18(20)14-3-1-13(2-4-14)17-6-5-11-7-15-16(22-10-21-15)8-12(11)9-17;/h1-4,7-9H,5-6,10H2;1H/q+1;/p-1.
What are the key properties of 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide has a molecular weight of 377.19 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is sourced from PubChem (CID 71764941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).