3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid

C8H9N3O4 — CID 175566983

IUPAC3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid
SMILESCn1c(C(=O)O)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C8H9N3O4/c1-10-5-3-11(8(14)15)2-4(5)9-6(10)7(12)13/h2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyDXSICMLXMRPZNH-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.11
Rot. Bonds1

About 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid

3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid (PubChem CID 175566983) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid
PubChem CID175566983
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid
SMILESCn1c(C(=O)O)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C8H9N3O4/c1-10-5-3-11(8(14)15)2-4(5)9-6(10)7(12)13/h2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyDXSICMLXMRPZNH-UHFFFAOYSA-N
XLogP0.11
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid?
The IUPAC name of 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid (CID 175566983) is 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid is Cn1c(C(=O)O)nc2c1CN(C(=O)O)C2.
What is the InChIKey of 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid?
The InChIKey is DXSICMLXMRPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-10-5-3-11(8(14)15)2-4(5)9-6(10)7(12)13/h2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid?
3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid has a molecular weight of 211.18 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2,5-dicarboxylic acid is sourced from PubChem (CID 175566983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).