1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride

C21H18BrClN2O4 — CID 78842425

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3cc4c(cc3Br)OCCO4)cc2)cc1.[Cl-]
InChIInChI=1S/C21H18BrN2O4.ClH/c22-19-13-21-20(27-9-10-28-21)12-17(19)14-23-7-5-16(6-8-23)11-15-1-3-18(4-2-15)24(25)26;/h1-8,12-13H,9-11,14H2;1H/q+1;/p-1
InChIKeyOZLFGDZKWDXDNW-UHFFFAOYSA-M
MW477.74 g/mol
LogP1.06
Rot. Bonds5

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride (PubChem CID 78842425) has the molecular formula C21H18BrClN2O4 and a molecular weight of 477.74 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
PubChem CID78842425
Molecular FormulaC21H18BrClN2O4
Molecular Weight477.74 g/mol
Exact Mass476.01
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3cc4c(cc3Br)OCCO4)cc2)cc1.[Cl-]
InChIInChI=1S/C21H18BrN2O4.ClH/c22-19-13-21-20(27-9-10-28-21)12-17(19)14-23-7-5-16(6-8-23)11-15-1-3-18(4-2-15)24(25)26;/h1-8,12-13H,9-11,14H2;1H/q+1;/p-1
InChIKeyOZLFGDZKWDXDNW-UHFFFAOYSA-M
XLogP1.06
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.74
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride (CID 78842425) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride is O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3cc4c(cc3Br)OCCO4)cc2)cc1.[Cl-].
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride?
The InChIKey is OZLFGDZKWDXDNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18BrN2O4.ClH/c22-19-13-21-20(27-9-10-28-21)12-17(19)14-23-7-5-16(6-8-23)11-15-1-3-18(4-2-15)24(25)26;/h1-8,12-13H,9-11,14H2;1H/q+1;/p-1.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride has a molecular weight of 477.74 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride is sourced from PubChem (CID 78842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).