diethyl imidazol-1-ium-1,3-dicarboxylate chloride

C9H13ClN2O4 — CID 10377353

IUPACdiethyl imidazol-1-ium-1,3-dicarboxylate chloride
SMILESCCOC(=O)n1cc[n+](C(=O)OCC)c1.[Cl-]
InChIInChI=1S/C9H13N2O4.ClH/c1-3-14-8(12)10-5-6-11(7-10)9(13)15-4-2;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyHYNBIZPEVORSBC-UHFFFAOYSA-M
MW248.67 g/mol
LogP-2.21
Rot. Bonds2

About diethyl imidazol-1-ium-1,3-dicarboxylate chloride

diethyl imidazol-1-ium-1,3-dicarboxylate chloride (PubChem CID 10377353) has the molecular formula C9H13ClN2O4 and a molecular weight of 248.67 g/mol. Its IUPAC name is diethyl imidazol-1-ium-1,3-dicarboxylate chloride.

Molecular Properties

Compound Namediethyl imidazol-1-ium-1,3-dicarboxylate chloride
PubChem CID10377353
Molecular FormulaC9H13ClN2O4
Molecular Weight248.67 g/mol
Exact Mass248.06
IUPAC Namediethyl imidazol-1-ium-1,3-dicarboxylate chloride
SMILESCCOC(=O)n1cc[n+](C(=O)OCC)c1.[Cl-]
InChIInChI=1S/C9H13N2O4.ClH/c1-3-14-8(12)10-5-6-11(7-10)9(13)15-4-2;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyHYNBIZPEVORSBC-UHFFFAOYSA-M
XLogP-2.21
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3-thiazol-3-ium-3-carboxylate
CID 13331871
ethyl 2-methylpyrrole-1-carboxylate
CID 89052095
ethyl 4-[hydroxy(dimethoxy)-λ5-phosphanylidene]pyridine-1-carboxylate
CID 57245544
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate
CID 101468230
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
ethyl 3-chloro-2-oxopyrazine-1-carboxylate
CID 66521756
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597

Frequently Asked Questions

What is the IUPAC name of diethyl imidazol-1-ium-1,3-dicarboxylate chloride?
The IUPAC name of diethyl imidazol-1-ium-1,3-dicarboxylate chloride (CID 10377353) is diethyl imidazol-1-ium-1,3-dicarboxylate chloride.
What is the SMILES notation for diethyl imidazol-1-ium-1,3-dicarboxylate chloride?
The canonical SMILES for diethyl imidazol-1-ium-1,3-dicarboxylate chloride is CCOC(=O)n1cc[n+](C(=O)OCC)c1.[Cl-].
What is the InChIKey of diethyl imidazol-1-ium-1,3-dicarboxylate chloride?
The InChIKey is HYNBIZPEVORSBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O4.ClH/c1-3-14-8(12)10-5-6-11(7-10)9(13)15-4-2;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of diethyl imidazol-1-ium-1,3-dicarboxylate chloride?
diethyl imidazol-1-ium-1,3-dicarboxylate chloride has a molecular weight of 248.67 g/mol, XLogP of -2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl imidazol-1-ium-1,3-dicarboxylate chloride is sourced from PubChem (CID 10377353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).