disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

C20H10Na2O5 — CID 10608

IUPACdisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2
InChIKeyNJDNXYGOVLYJHP-UHFFFAOYSA-L
MW376.28 g/mol
LogP-3.99
Rot. Bonds2

About disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 10608) has the molecular formula C20H10Na2O5 and a molecular weight of 376.28 g/mol. Its IUPAC name is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID10608
Molecular FormulaC20H10Na2O5
Molecular Weight376.28 g/mol
Exact Mass376.03
IUPAC Namedisodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2
InChIKeyNJDNXYGOVLYJHP-UHFFFAOYSA-L
XLogP-3.99
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 5-3.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (CID 10608) is disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is NJDNXYGOVLYJHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 376.28 g/mol, XLogP of -3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 10608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).