ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate

C14H14N2O4 — CID 5308675

IUPACethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C
InChIInChI=1S/C14H14N2O4/c1-3-18-14(17)12-8(2)15-13(16-12)9-4-5-10-11(6-9)20-7-19-10/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyHUTQQLLLQQLSLR-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.29
Rot. Bonds3

About ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 5308675) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID5308675
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C
InChIInChI=1S/C14H14N2O4/c1-3-18-14(17)12-8(2)15-13(16-12)9-4-5-10-11(6-9)20-7-19-10/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyHUTQQLLLQQLSLR-UHFFFAOYSA-N
XLogP2.29
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate (CID 5308675) is ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is HUTQQLLLQQLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-18-14(17)12-8(2)15-13(16-12)9-4-5-10-11(6-9)20-7-19-10/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 5308675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).