ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate

C8H11N3O2 — CID 118613978

IUPACethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C8H11N3O2/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7/h9H,2-4H2,1H3,(H,10,11)
InChIKeyOJSKOFCQTDISPI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.19
Rot. Bonds2

About ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate

ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 118613978) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
PubChem CID118613978
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C8H11N3O2/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7/h9H,2-4H2,1H3,(H,10,11)
InChIKeyOJSKOFCQTDISPI-UHFFFAOYSA-N
XLogP0.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The IUPAC name of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate (CID 118613978) is ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c([nH]1)CNC2.
What is the InChIKey of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The InChIKey is OJSKOFCQTDISPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7/h9H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 118613978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).