calcium naphthalene-2,3-dicarboxylate

C12H6CaO4 — CID 101297436

IUPACcalcium naphthalene-2,3-dicarboxylate
SMILESO=C([O-])c1cc2ccccc2cc1C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H8O4.Ca/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyJCOXHRJNJWAUOH-UHFFFAOYSA-L
MW254.25 g/mol
LogP-0.81
Rot. Bonds2

About calcium naphthalene-2,3-dicarboxylate

calcium naphthalene-2,3-dicarboxylate (PubChem CID 101297436) has the molecular formula C12H6CaO4 and a molecular weight of 254.25 g/mol. Its IUPAC name is calcium naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namecalcium naphthalene-2,3-dicarboxylate
PubChem CID101297436
Molecular FormulaC12H6CaO4
Molecular Weight254.25 g/mol
Exact Mass253.99
IUPAC Namecalcium naphthalene-2,3-dicarboxylate
SMILESO=C([O-])c1cc2ccccc2cc1C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H8O4.Ca/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyJCOXHRJNJWAUOH-UHFFFAOYSA-L
XLogP-0.81
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

aluminum;3-oxidonaphthalene-2-carboxylate;hydroxide;hydrate
CID 101322218
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
disodium bis(anthracene-1-carboxylate)
CID 155667370
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
azulene-1,3-dicarboxylate
CID 140764257
calcium;bis(3-carboxynaphthalen-2-olate);trihydrate
CID 54746328
calcium bis(1-hydroxynaphthalene-2-carboxylate)
CID 139716025

Frequently Asked Questions

What is the IUPAC name of calcium naphthalene-2,3-dicarboxylate?
The IUPAC name of calcium naphthalene-2,3-dicarboxylate (CID 101297436) is calcium naphthalene-2,3-dicarboxylate.
What is the SMILES notation for calcium naphthalene-2,3-dicarboxylate?
The canonical SMILES for calcium naphthalene-2,3-dicarboxylate is O=C([O-])c1cc2ccccc2cc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium naphthalene-2,3-dicarboxylate?
The InChIKey is JCOXHRJNJWAUOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8O4.Ca/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);/q;+2/p-2.
What are the key properties of calcium naphthalene-2,3-dicarboxylate?
calcium naphthalene-2,3-dicarboxylate has a molecular weight of 254.25 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 101297436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).