6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium

C18H16NO5+ — CID 14502433

IUPAC6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
SMILESCOc1cc2cc(C)[o+]c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C18H16NO5/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(24-11)12-4-6-14(7-5-12)19(20)21/h4-10H,1-3H3/q+1
InChIKeyBOERZGUKHACEME-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.61
Rot. Bonds4

About 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium

6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium (PubChem CID 14502433) has the molecular formula C18H16NO5+ and a molecular weight of 326.33 g/mol. Its IUPAC name is 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium.

Molecular Properties

Compound Name6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
PubChem CID14502433
Molecular FormulaC18H16NO5+
Molecular Weight326.33 g/mol
Exact Mass326.10
IUPAC Name6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
SMILESCOc1cc2cc(C)[o+]c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC
InChIInChI=1S/C18H16NO5/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(24-11)12-4-6-14(7-5-12)19(20)21/h4-10H,1-3H3/q+1
InChIKeyBOERZGUKHACEME-UHFFFAOYSA-N
XLogP4.61
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium?
The IUPAC name of 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium (CID 14502433) is 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium.
What is the SMILES notation for 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium?
The canonical SMILES for 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium is COc1cc2cc(C)[o+]c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium?
The InChIKey is BOERZGUKHACEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO5/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(24-11)12-4-6-14(7-5-12)19(20)21/h4-10H,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium?
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium has a molecular weight of 326.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium is sourced from PubChem (CID 14502433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).