disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C17H11NNa2O6 — CID 13335329

IUPACdisodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCc1ccc2oc3nc(CC(=O)[O-])c(C(=O)[O-])cc3c(=O)c2c1.[Na+].[Na+]
InChIInChI=1S/C17H13NO6.2Na/c1-2-8-3-4-13-10(5-8)15(21)11-6-9(17(22)23)12(7-14(19)20)18-16(11)24-13;;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);;/q;2*+1/p-2
InChIKeyRWWJZKRAEKAIAI-UHFFFAOYSA-L
MW371.26 g/mol
LogP-6.43
Rot. Bonds4

About disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 13335329) has the molecular formula C17H11NNa2O6 and a molecular weight of 371.26 g/mol. Its IUPAC name is disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namedisodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID13335329
Molecular FormulaC17H11NNa2O6
Molecular Weight371.26 g/mol
Exact Mass371.04
IUPAC Namedisodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCc1ccc2oc3nc(CC(=O)[O-])c(C(=O)[O-])cc3c(=O)c2c1.[Na+].[Na+]
InChIInChI=1S/C17H13NO6.2Na/c1-2-8-3-4-13-10(5-8)15(21)11-6-9(17(22)23)12(7-14(19)20)18-16(11)24-13;;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);;/q;2*+1/p-2
InChIKeyRWWJZKRAEKAIAI-UHFFFAOYSA-L
XLogP-6.43
TPSA123.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 5-6.43
H-Bond Donors ≤ 50
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 disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 13335329) is disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCc1ccc2oc3nc(CC(=O)[O-])c(C(=O)[O-])cc3c(=O)c2c1.[Na+].[Na+].
What is the InChIKey of disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is RWWJZKRAEKAIAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13NO6.2Na/c1-2-8-3-4-13-10(5-8)15(21)11-6-9(17(22)23)12(7-14(19)20)18-16(11)24-13;;/h3-6H,2,7H2,1H3,(H,19,20)(H,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 371.26 g/mol, XLogP of -6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 13335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).