disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate

C12H8INNa2O4 — CID 168976867

IUPACdisodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate
SMILESCOC(=O)c1c([O-])nc2c(C)cc(I)cc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C12H10INO4.2Na/c1-5-3-6(13)4-7-9(5)14-11(16)8(10(7)15)12(17)18-2;;/h3-4H,1-2H3,(H2,14,15,16);;/q;2*+1/p-2
InChIKeyAWNPEVXLJOOCNO-UHFFFAOYSA-L
MW403.08 g/mol
LogP-4.91
Rot. Bonds1

About disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate

disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate (PubChem CID 168976867) has the molecular formula C12H8INNa2O4 and a molecular weight of 403.08 g/mol. Its IUPAC name is disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate.

Molecular Properties

Compound Namedisodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate
PubChem CID168976867
Molecular FormulaC12H8INNa2O4
Molecular Weight403.08 g/mol
Exact Mass402.93
IUPAC Namedisodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate
SMILESCOC(=O)c1c([O-])nc2c(C)cc(I)cc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C12H10INO4.2Na/c1-5-3-6(13)4-7-9(5)14-11(16)8(10(7)15)12(17)18-2;;/h3-4H,1-2H3,(H2,14,15,16);;/q;2*+1/p-2
InChIKeyAWNPEVXLJOOCNO-UHFFFAOYSA-L
XLogP-4.91
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.08
LogP ≤ 5-4.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate?
The IUPAC name of disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate (CID 168976867) is disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate.
What is the SMILES notation for disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate?
The canonical SMILES for disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate is COC(=O)c1c([O-])nc2c(C)cc(I)cc2c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate?
The InChIKey is AWNPEVXLJOOCNO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10INO4.2Na/c1-5-3-6(13)4-7-9(5)14-11(16)8(10(7)15)12(17)18-2;;/h3-4H,1-2H3,(H2,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate?
disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate has a molecular weight of 403.08 g/mol, XLogP of -4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-iodo-3-methoxycarbonyl-8-methylquinoline-2,4-diolate is sourced from PubChem (CID 168976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).