5-(oxidomethoxy)benzene-1,3-dicarboxylate

C9H5O6-3 — CID 59464901

IUPAC5-(oxidomethoxy)benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(OC[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C9H7O6/c10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/q-1/p-2
InChIKeyVAPBKFAQQZHUSR-UHFFFAOYSA-L
MW209.13 g/mol
LogP-2.89
Rot. Bonds4

About 5-(oxidomethoxy)benzene-1,3-dicarboxylate

5-(oxidomethoxy)benzene-1,3-dicarboxylate (PubChem CID 59464901) has the molecular formula C9H5O6-3 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-(oxidomethoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-(oxidomethoxy)benzene-1,3-dicarboxylate
PubChem CID59464901
Molecular FormulaC9H5O6-3
Molecular Weight209.13 g/mol
Exact Mass209.01
IUPAC Name5-(oxidomethoxy)benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(OC[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C9H7O6/c10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/q-1/p-2
InChIKeyVAPBKFAQQZHUSR-UHFFFAOYSA-L
XLogP-2.89
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxidomethoxy)benzene-1,3-dicarboxylate?
The IUPAC name of 5-(oxidomethoxy)benzene-1,3-dicarboxylate (CID 59464901) is 5-(oxidomethoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-(oxidomethoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for 5-(oxidomethoxy)benzene-1,3-dicarboxylate is O=C([O-])c1cc(OC[O-])cc(C(=O)[O-])c1.
What is the InChIKey of 5-(oxidomethoxy)benzene-1,3-dicarboxylate?
The InChIKey is VAPBKFAQQZHUSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7O6/c10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/q-1/p-2.
What are the key properties of 5-(oxidomethoxy)benzene-1,3-dicarboxylate?
5-(oxidomethoxy)benzene-1,3-dicarboxylate has a molecular weight of 209.13 g/mol, XLogP of -2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxidomethoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 59464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).