disodium;2-methylbenzene-1,3-dicarboxylate

C9H6Na2O4 — CID 70439180

IUPACdisodium;2-methylbenzene-1,3-dicarboxylate
SMILESCc1c(C(=O)[O-])cccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H8O4.2Na/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;;/h2-4H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyYXPHVEMOPVNWIF-UHFFFAOYSA-L
MW224.12 g/mol
LogP-7.27
Rot. Bonds2

About disodium;2-methylbenzene-1,3-dicarboxylate

disodium;2-methylbenzene-1,3-dicarboxylate (PubChem CID 70439180) has the molecular formula C9H6Na2O4 and a molecular weight of 224.12 g/mol. Its IUPAC name is disodium;2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;2-methylbenzene-1,3-dicarboxylate
PubChem CID70439180
Molecular FormulaC9H6Na2O4
Molecular Weight224.12 g/mol
Exact Mass224.01
IUPAC Namedisodium;2-methylbenzene-1,3-dicarboxylate
SMILESCc1c(C(=O)[O-])cccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H8O4.2Na/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;;/h2-4H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2
InChIKeyYXPHVEMOPVNWIF-UHFFFAOYSA-L
XLogP-7.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.12
LogP ≤ 5-7.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-2-methylbenzoate
CID 7723745
3-(bromomethyl)-2-methylbenzoate
CID 20520736
sodium 3-butyl-2-methylbenzoate
CID 67715535
disodium;hydron;phthalate
CID 23089010
3-[(2-carboxylatobenzoyl)amino]-2-methylbenzoate
CID 9326527
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179

Frequently Asked Questions

What is the IUPAC name of disodium;2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of disodium;2-methylbenzene-1,3-dicarboxylate (CID 70439180) is disodium;2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for disodium;2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for disodium;2-methylbenzene-1,3-dicarboxylate is Cc1c(C(=O)[O-])cccc1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methylbenzene-1,3-dicarboxylate?
The InChIKey is YXPHVEMOPVNWIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H8O4.2Na/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;;/h2-4H,1H3,(H,10,11)(H,12,13);;/q;2*+1/p-2.
What are the key properties of disodium;2-methylbenzene-1,3-dicarboxylate?
disodium;2-methylbenzene-1,3-dicarboxylate has a molecular weight of 224.12 g/mol, XLogP of -7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 70439180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).