2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid

C8H11N3O2 — CID 121354816

IUPAC2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid
SMILESCN1Cc2[nH]cnc2C1CC(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-3-5-8(10-4-9-5)6(11)2-7(12)13/h4,6H,2-3H2,1H3,(H,9,10)(H,12,13)
InChIKeyZLTXKGHLLJEEQQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.37
Rot. Bonds2

About 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid

2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid (PubChem CID 121354816) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid
PubChem CID121354816
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid
SMILESCN1Cc2[nH]cnc2C1CC(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-3-5-8(10-4-9-5)6(11)2-7(12)13/h4,6H,2-3H2,1H3,(H,9,10)(H,12,13)
InChIKeyZLTXKGHLLJEEQQ-UHFFFAOYSA-N
XLogP0.37
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid?
The IUPAC name of 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid (CID 121354816) is 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid is CN1Cc2[nH]cnc2C1CC(=O)O.
What is the InChIKey of 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid?
The InChIKey is ZLTXKGHLLJEEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-11-3-5-8(10-4-9-5)6(11)2-7(12)13/h4,6H,2-3H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid?
2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-4-yl)acetic acid is sourced from PubChem (CID 121354816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).