3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid

C8H9N7O2 — CID 175086470

IUPAC3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCn1c(-c2nn[nH]n2)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C8H9N7O2/c1-14-5-3-15(8(16)17)2-4(5)9-7(14)6-10-12-13-11-6/h2-3H2,1H3,(H,16,17)(H,10,11,12,13)
InChIKeyGRIPEJRBXCGCPP-UHFFFAOYSA-N
MW235.21 g/mol
LogP-0.41
Rot. Bonds1

About 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid

3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid (PubChem CID 175086470) has the molecular formula C8H9N7O2 and a molecular weight of 235.21 g/mol. Its IUPAC name is 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
PubChem CID175086470
Molecular FormulaC8H9N7O2
Molecular Weight235.21 g/mol
Exact Mass235.08
IUPAC Name3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCn1c(-c2nn[nH]n2)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C8H9N7O2/c1-14-5-3-15(8(16)17)2-4(5)9-7(14)6-10-12-13-11-6/h2-3H2,1H3,(H,16,17)(H,10,11,12,13)
InChIKeyGRIPEJRBXCGCPP-UHFFFAOYSA-N
XLogP-0.41
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid (CID 175086470) is 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid is Cn1c(-c2nn[nH]n2)nc2c1CN(C(=O)O)C2.
What is the InChIKey of 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The InChIKey is GRIPEJRBXCGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O2/c1-14-5-3-15(8(16)17)2-4(5)9-7(14)6-10-12-13-11-6/h2-3H2,1H3,(H,16,17)(H,10,11,12,13).
What are the key properties of 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid has a molecular weight of 235.21 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2H-tetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 175086470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).