[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium

C21H20ClN2O5+ — CID 8857498

IUPAC[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H19ClN2O5/c1-23(11-19-6-7-20(29-19)14-2-4-17(22)5-3-14)10-15-8-18(24(25)26)9-16-12-27-13-28-21(15)16/h2-9H,10-13H2,1H3/p+1
InChIKeyKZLDUDLBPGBOOG-UHFFFAOYSA-O
MW415.85 g/mol
LogP3.59
Rot. Bonds6

About [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium

[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium (PubChem CID 8857498) has the molecular formula C21H20ClN2O5+ and a molecular weight of 415.85 g/mol. Its IUPAC name is [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium.

Molecular Properties

Compound Name[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium
PubChem CID8857498
Molecular FormulaC21H20ClN2O5+
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H19ClN2O5/c1-23(11-19-6-7-20(29-19)14-2-4-17(22)5-3-14)10-15-8-18(24(25)26)9-16-12-27-13-28-21(15)16/h2-9H,10-13H2,1H3/p+1
InChIKeyKZLDUDLBPGBOOG-UHFFFAOYSA-O
XLogP3.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium?
The IUPAC name of [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium (CID 8857498) is [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium.
What is the SMILES notation for [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium?
The canonical SMILES for [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium is C[NH+](Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium?
The InChIKey is KZLDUDLBPGBOOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN2O5/c1-23(11-19-6-7-20(29-19)14-2-4-17(22)5-3-14)10-15-8-18(24(25)26)9-16-12-27-13-28-21(15)16/h2-9H,10-13H2,1H3/p+1.
What are the key properties of [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium?
[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium has a molecular weight of 415.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium is sourced from PubChem (CID 8857498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).