1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate

C8H12N2O5 — CID 175020689

IUPAC1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate
SMILESCC(O)OC(=O)C(=O)ON1C=CN(C)C1
InChIInChI=1S/C8H12N2O5/c1-6(11)14-7(12)8(13)15-10-4-3-9(2)5-10/h3-4,6,11H,5H2,1-2H3
InChIKeyUROUXDYTXNFROR-UHFFFAOYSA-N
MW216.19 g/mol
LogP-1.00
Rot. Bonds2

About 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate

1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate (PubChem CID 175020689) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate.

Molecular Properties

Compound Name1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate
PubChem CID175020689
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate
SMILESCC(O)OC(=O)C(=O)ON1C=CN(C)C1
InChIInChI=1S/C8H12N2O5/c1-6(11)14-7(12)8(13)15-10-4-3-9(2)5-10/h3-4,6,11H,5H2,1-2H3
InChIKeyUROUXDYTXNFROR-UHFFFAOYSA-N
XLogP-1.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2H-imidazole;ethane-1,1-diol;rhodium(2+);diiodide
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dimethyl carbonate;1,3-dimethyl-2H-imidazole
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(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate
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bis[1-(3-methyl-2H-imidazol-1-yl)ethyl] 2,3-dihydroxybutanedioate
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1,3-dimethyl-2H-imidazole;ethyl 2-hydroxypropanoate
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1-(3-methyl-2H-imidazol-1-yl)ethanol;hydrate
CID 175390691
1,3-dimethyl-2H-imidazole;methyl dihydrogen phosphite
CID 175432447
N,N,3-trimethyl-2H-imidazole-1-carboxamide
CID 3024502
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
3-methyl-2H-imidazole-1-carboxylic acid
CID 154232993
sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate
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CID 23115695

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate?
The IUPAC name of 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate (CID 175020689) is 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate.
What is the SMILES notation for 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate?
The canonical SMILES for 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate is CC(O)OC(=O)C(=O)ON1C=CN(C)C1.
What is the InChIKey of 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate?
The InChIKey is UROUXDYTXNFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-6(11)14-7(12)8(13)15-10-4-3-9(2)5-10/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate?
1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate has a molecular weight of 216.19 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-hydroxyethyl) 2-O-(3-methyl-2H-imidazol-1-yl) oxalate is sourced from PubChem (CID 175020689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).