dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate

C17H12K2N2O5 — CID 46204253

IUPACdipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate
SMILESO=C([O-])C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C17H14N2O5.2K/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11;;/h1-9,14H,10H2,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyWMZPGMRODZEIIV-UHFFFAOYSA-L
MW402.49 g/mol
LogP-6.66
Rot. Bonds6

About dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate

dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate (PubChem CID 46204253) has the molecular formula C17H12K2N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate.

Molecular Properties

Compound Namedipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate
PubChem CID46204253
Molecular FormulaC17H12K2N2O5
Molecular Weight402.49 g/mol
Exact Mass402.00
IUPAC Namedipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate
SMILESO=C([O-])C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C17H14N2O5.2K/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11;;/h1-9,14H,10H2,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyWMZPGMRODZEIIV-UHFFFAOYSA-L
XLogP-6.66
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-6.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate?
The IUPAC name of dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate (CID 46204253) is dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate.
What is the SMILES notation for dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate?
The canonical SMILES for dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate is O=C([O-])C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate?
The InChIKey is WMZPGMRODZEIIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14N2O5.2K/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11;;/h1-9,14H,10H2,(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate?
dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate has a molecular weight of 402.49 g/mol, XLogP of -6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate is sourced from PubChem (CID 46204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).