dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate

C21H18K2N2O7 — CID 173226911

IUPACdipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
SMILESN#Cc1ccc(OCC2CO2)cc1.N#Cc1ccc(OCC2CO2)cc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C10H9NO2.CH2O3.2K/c2*11-5-8-1-3-9(4-2-8)12-6-10-7-13-10;2-1(3)4;;/h2*1-4,10H,6-7H2;(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyLNEUVTQUNJCDPL-UHFFFAOYSA-L
MW488.58 g/mol
LogP-5.77
Rot. Bonds6

About dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate

dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate (PubChem CID 173226911) has the molecular formula C21H18K2N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate.

Molecular Properties

Compound Namedipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
PubChem CID173226911
Molecular FormulaC21H18K2N2O7
Molecular Weight488.58 g/mol
Exact Mass488.04
IUPAC Namedipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
SMILESN#Cc1ccc(OCC2CO2)cc1.N#Cc1ccc(OCC2CO2)cc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C10H9NO2.CH2O3.2K/c2*11-5-8-1-3-9(4-2-8)12-6-10-7-13-10;2-1(3)4;;/h2*1-4,10H,6-7H2;(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyLNEUVTQUNJCDPL-UHFFFAOYSA-L
XLogP-5.77
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 5-5.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
CID 59791049
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
4-(oxiran-2-ylmethoxy)benzenesulfinate
CID 167077940
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
5-[(4-cyanophenoxy)methyl]oxolane-2-carbohydrazide
CID 55214373
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445

Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate?
The IUPAC name of dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate (CID 173226911) is dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate.
What is the SMILES notation for dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate?
The canonical SMILES for dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate is N#Cc1ccc(OCC2CO2)cc1.N#Cc1ccc(OCC2CO2)cc1.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate?
The InChIKey is LNEUVTQUNJCDPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9NO2.CH2O3.2K/c2*11-5-8-1-3-9(4-2-8)12-6-10-7-13-10;2-1(3)4;;/h2*1-4,10H,6-7H2;(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate?
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate has a molecular weight of 488.58 g/mol, XLogP of -5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate is sourced from PubChem (CID 173226911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).