ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate

C9H12N2O5 — CID 140986340

IUPACethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)OCOC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C9H12N2O5/c1-3-14-9(13)16-5-15-8(12)7-4-10-6(2)11-7/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyGHHCAEZLFHFWRY-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.01
Rot. Bonds4

About ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate

ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate (PubChem CID 140986340) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
PubChem CID140986340
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)OCOC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C9H12N2O5/c1-3-14-9(13)16-5-15-8(12)7-4-10-6(2)11-7/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyGHHCAEZLFHFWRY-UHFFFAOYSA-N
XLogP1.01
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate (CID 140986340) is ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate is CCOC(=O)OCOC(=O)c1cnc(C)[nH]1.
What is the InChIKey of ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate?
The InChIKey is GHHCAEZLFHFWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-3-14-9(13)16-5-15-8(12)7-4-10-6(2)11-7/h4H,3,5H2,1-2H3,(H,10,11).
What are the key properties of ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate?
ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 140986340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).