calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate

C14H5CaNO7 — CID 22368242

IUPACcalcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate
SMILESO=C([O-])c1cc(=O)c2cc3c(=O)cc(C(=O)[O-])oc3cc2[nH]1.[Ca+2]
InChIInChI=1S/C14H7NO7.Ca/c16-9-2-8(13(18)19)15-7-3-11-6(1-5(7)9)10(17)4-12(22-11)14(20)21;/h1-4H,(H,15,16)(H,18,19)(H,20,21);/q;+2/p-2
InChIKeyUCWVCNWPVUAGET-UHFFFAOYSA-L
MW339.27 g/mol
LogP-2.02
Rot. Bonds2

About calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate

calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate (PubChem CID 22368242) has the molecular formula C14H5CaNO7 and a molecular weight of 339.27 g/mol. Its IUPAC name is calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate.

Molecular Properties

Compound Namecalcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate
PubChem CID22368242
Molecular FormulaC14H5CaNO7
Molecular Weight339.27 g/mol
Exact Mass338.97
IUPAC Namecalcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate
SMILESO=C([O-])c1cc(=O)c2cc3c(=O)cc(C(=O)[O-])oc3cc2[nH]1.[Ca+2]
InChIInChI=1S/C14H7NO7.Ca/c16-9-2-8(13(18)19)15-7-3-11-6(1-5(7)9)10(17)4-12(22-11)14(20)21;/h1-4H,(H,15,16)(H,18,19)(H,20,21);/q;+2/p-2
InChIKeyUCWVCNWPVUAGET-UHFFFAOYSA-L
XLogP-2.02
TPSA143.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate?
The IUPAC name of calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate (CID 22368242) is calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate.
What is the SMILES notation for calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate?
The canonical SMILES for calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate is O=C([O-])c1cc(=O)c2cc3c(=O)cc(C(=O)[O-])oc3cc2[nH]1.[Ca+2].
What is the InChIKey of calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate?
The InChIKey is UCWVCNWPVUAGET-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H7NO7.Ca/c16-9-2-8(13(18)19)15-7-3-11-6(1-5(7)9)10(17)4-12(22-11)14(20)21;/h1-4H,(H,15,16)(H,18,19)(H,20,21);/q;+2/p-2.
What are the key properties of calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate?
calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate has a molecular weight of 339.27 g/mol, XLogP of -2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 4,6-dioxo-9H-pyrano[3,2-g]quinoline-2,8-dicarboxylate is sourced from PubChem (CID 22368242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).