5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

C8H9N3O3 — CID 82400656

IUPAC5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESCC(=O)N1Cc2nc(C(=O)O)[nH]c2C1
InChIInChI=1S/C8H9N3O3/c1-4(12)11-2-5-6(3-11)10-7(9-5)8(13)14/h2-3H2,1H3,(H,9,10)(H,13,14)
InChIKeyOJXXMYXXJYNJCG-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.03
Rot. Bonds1

About 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (PubChem CID 82400656) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
PubChem CID82400656
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESCC(=O)N1Cc2nc(C(=O)O)[nH]c2C1
InChIInChI=1S/C8H9N3O3/c1-4(12)11-2-5-6(3-11)10-7(9-5)8(13)14/h2-3H2,1H3,(H,9,10)(H,13,14)
InChIKeyOJXXMYXXJYNJCG-UHFFFAOYSA-N
XLogP-0.03
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 68716927
5-(tert-Butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 129962845
5-(2,2,2-trifluoroacetyl)-1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 167718120
tert-butyl 2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67311958
1-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)ethanone
CID 89583813
3-methyl-1-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)butan-1-one
CID 89981866
1-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)propan-1-one
CID 89983884
2-methyl-1-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)propan-1-one
CID 117684390
5-hydroxy-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 118613810
5-hydroxy-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
CID 118613856
5-Hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 118613858
ethyl 1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylate
CID 118613978

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The IUPAC name of 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (CID 82400656) is 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The canonical SMILES for 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is CC(=O)N1Cc2nc(C(=O)O)[nH]c2C1.
What is the InChIKey of 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The InChIKey is OJXXMYXXJYNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-4(12)11-2-5-6(3-11)10-7(9-5)8(13)14/h2-3H2,1H3,(H,9,10)(H,13,14).
What are the key properties of 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid has a molecular weight of 195.18 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 82400656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).