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

C8H12ClN3O2 — CID 166000101

IUPACethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2c([nH]1)CNC2.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7;/h9H,2-4H2,1H3,(H,10,11);1H
InChIKeyFUTKYGZIHFKXSP-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.61
Rot. Bonds2

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

ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride (PubChem CID 166000101) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride
PubChem CID166000101
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Nameethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2c([nH]1)CNC2.Cl
InChIInChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7;/h9H,2-4H2,1H3,(H,10,11);1H
InChIKeyFUTKYGZIHFKXSP-UHFFFAOYSA-N
XLogP0.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614041
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131
ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
ethyl 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)propanoate
CID 18537760
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 4-oxo-1,5,6,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 141380718
ethyl 7-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 63723819
ethyl 3-methylidenephosphanyl-4H-1,4,2-diazaborole-5-carboxylate
CID 123721448
ethyl 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 102424167
ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-3-carboxylate
CID 84666770
ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
CID 59298245
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride (CID 166000101) is ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride is CCOC(=O)c1nc2c([nH]1)CNC2.Cl.
What is the InChIKey of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride?
The InChIKey is FUTKYGZIHFKXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)7-10-5-3-9-4-6(5)11-7;/h9H,2-4H2,1H3,(H,10,11);1H.
What are the key properties of ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride?
ethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of 0.61, 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;hydrochloride is sourced from PubChem (CID 166000101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).