ethyl 1H-imidazole-2-carboxylate

C6H8N2O2 — CID 549404

IUPACethyl 1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc[nH]1
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKeyUHYNYIGCGVDBTC-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.59
Rot. Bonds2

About ethyl 1H-imidazole-2-carboxylate

ethyl 1H-imidazole-2-carboxylate (PubChem CID 549404) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is ethyl 1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1H-imidazole-2-carboxylate
PubChem CID549404
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Nameethyl 1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1ncc[nH]1
InChIInChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKeyUHYNYIGCGVDBTC-UHFFFAOYSA-N
XLogP0.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 1H-imidazole-2-carboxylate (CID 549404) is ethyl 1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 1H-imidazole-2-carboxylate is CCOC(=O)c1ncc[nH]1.
What is the InChIKey of ethyl 1H-imidazole-2-carboxylate?
The InChIKey is UHYNYIGCGVDBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of ethyl 1H-imidazole-2-carboxylate?
ethyl 1H-imidazole-2-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-imidazole-2-carboxylate is sourced from PubChem (CID 549404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).