2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate

C16H11NO3 — CID 3121245

IUPAC2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate
SMILESCc1ccc[n+](C2=C([O-])c3ccccc3C(=O)C2=O)c1
InChIInChI=1S/C16H11NO3/c1-10-5-4-8-17(9-10)13-14(18)11-6-2-3-7-12(11)15(19)16(13)20/h2-9H,1H3
InChIKeyKHVVHHJBAXKKPN-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.73
Rot. Bonds1

About 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate

2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate (PubChem CID 3121245) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate
PubChem CID3121245
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate
SMILESCc1ccc[n+](C2=C([O-])c3ccccc3C(=O)C2=O)c1
InChIInChI=1S/C16H11NO3/c1-10-5-4-8-17(9-10)13-14(18)11-6-2-3-7-12(11)15(19)16(13)20/h2-9H,1H3
InChIKeyKHVVHHJBAXKKPN-UHFFFAOYSA-N
XLogP0.73
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate (CID 3121245) is 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate is Cc1ccc[n+](C2=C([O-])c3ccccc3C(=O)C2=O)c1.
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate?
The InChIKey is KHVVHHJBAXKKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-10-5-4-8-17(9-10)13-14(18)11-6-2-3-7-12(11)15(19)16(13)20/h2-9H,1H3.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate?
2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate has a molecular weight of 265.27 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-3,4-dioxonaphthalen-1-olate is sourced from PubChem (CID 3121245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).