2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid

C7H9N3O2 — CID 83949441

IUPAC2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c([nH]1)CNC2
InChIInChI=1S/C7H9N3O2/c11-7(12)1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyJFTFVLGZGOQABO-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.36
Rot. Bonds2

About 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid

2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid (PubChem CID 83949441) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid
PubChem CID83949441
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2c([nH]1)CNC2
InChIInChI=1S/C7H9N3O2/c11-7(12)1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyJFTFVLGZGOQABO-UHFFFAOYSA-N
XLogP-0.36
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid?
The IUPAC name of 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid (CID 83949441) is 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid?
The canonical SMILES for 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid is O=C(O)Cc1nc2c([nH]1)CNC2.
What is the InChIKey of 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid?
The InChIKey is JFTFVLGZGOQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c11-7(12)1-6-9-4-2-8-3-5(4)10-6/h8H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid?
2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid has a molecular weight of 167.17 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl)acetic acid is sourced from PubChem (CID 83949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).