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

C7H9N3O2 — CID 167739391

IUPACmethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCOC(=O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C7H9N3O2/c1-12-7(11)6-9-4-2-8-3-5(4)10-6/h8H,2-3H2,1H3,(H,9,10)
InChIKeyCTVQNXFEGAGGDB-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.20
Rot. Bonds1

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

methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 167739391) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
PubChem CID167739391
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Namemethyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCOC(=O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C7H9N3O2/c1-12-7(11)6-9-4-2-8-3-5(4)10-6/h8H,2-3H2,1H3,(H,9,10)
InChIKeyCTVQNXFEGAGGDB-UHFFFAOYSA-N
XLogP-0.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The IUPAC name of methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate (CID 167739391) is methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate.
What is the SMILES notation for methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The canonical SMILES for methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate is COC(=O)c1nc2c([nH]1)CNC2.
What is the InChIKey of methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
The InChIKey is CTVQNXFEGAGGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-12-7(11)6-9-4-2-8-3-5(4)10-6/h8H,2-3H2,1H3,(H,9,10).
What are the key properties of methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate?
methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 167.17 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 167739391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).