2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid

C8H9N3O4S — CID 70037792

IUPAC2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2[nH]c(C(=O)O)cc2[nH]1
InChIInChI=1S/C8H9N3O4S/c1-16(14,15)3-6-9-4-2-5(8(12)13)10-7(4)11-6/h2,10H,3H2,1H3,(H,9,11)(H,12,13)
InChIKeyBKYJFJPZIZFROK-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.13
Rot. Bonds3

About 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid

2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid (PubChem CID 70037792) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid
PubChem CID70037792
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2[nH]c(C(=O)O)cc2[nH]1
InChIInChI=1S/C8H9N3O4S/c1-16(14,15)3-6-9-4-2-5(8(12)13)10-7(4)11-6/h2,10H,3H2,1H3,(H,9,11)(H,12,13)
InChIKeyBKYJFJPZIZFROK-UHFFFAOYSA-N
XLogP0.13
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid (CID 70037792) is 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid is CS(=O)(=O)Cc1nc2[nH]c(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid?
The InChIKey is BKYJFJPZIZFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c1-16(14,15)3-6-9-4-2-5(8(12)13)10-7(4)11-6/h2,10H,3H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid?
2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 70037792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).