ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate

C9H13N3O3 — CID 118613857

IUPACethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(n1C)CN(O)C2
InChIInChI=1S/C9H13N3O3/c1-3-15-9(13)8-10-6-4-12(14)5-7(6)11(8)2/h14H,3-5H2,1-2H3
InChIKeyVCYAIBDRCLJFCN-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.30
Rot. Bonds2

About ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate

ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 118613857) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate
PubChem CID118613857
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(n1C)CN(O)C2
InChIInChI=1S/C9H13N3O3/c1-3-15-9(13)8-10-6-4-12(14)5-7(6)11(8)2/h14H,3-5H2,1-2H3
InChIKeyVCYAIBDRCLJFCN-UHFFFAOYSA-N
XLogP0.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 2-O-ethyl 3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118607899
ethyl 3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboxylate
CID 118614652
Methyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate
CID 118613833
3-ethyl-5-hydroxy-N,N-dimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613851
2-Ethoxy-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613853
5-Hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 118613858
3-Ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613862
1-(3-Ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)ethanone
CID 118613871
5-hydroxy-N,N,3-trimethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613896
5-hydroxy-N,N-dimethyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613898
5-Hydroxy-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613901
5-Hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613904

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate (CID 118613857) is ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c(n1C)CN(O)C2.
What is the InChIKey of ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate?
The InChIKey is VCYAIBDRCLJFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-15-9(13)8-10-6-4-12(14)5-7(6)11(8)2/h14H,3-5H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate?
ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 118613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).