1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid

C6H7N3O2 — CID 147255358

IUPAC1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C6H7N3O2/c10-6(11)5-8-3-1-7-2-4(3)9-5/h7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCNMPQJOKMWTXTG-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.29
Rot. Bonds1

About 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid

1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid (PubChem CID 147255358) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid
PubChem CID147255358
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CNC2
InChIInChI=1S/C6H7N3O2/c10-6(11)5-8-3-1-7-2-4(3)9-5/h7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyCNMPQJOKMWTXTG-UHFFFAOYSA-N
XLogP-0.29
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid?
The IUPAC name of 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid (CID 147255358) is 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid?
The canonical SMILES for 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid is O=C(O)c1nc2c([nH]1)CNC2.
What is the InChIKey of 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid?
The InChIKey is CNMPQJOKMWTXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c10-6(11)5-8-3-1-7-2-4(3)9-5/h7H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid?
1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 147255358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).