2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid

C10H10N2O4 — CID 155527596

IUPAC2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid
SMILESCC1(C)[N+]([O-])=c2ccc(C(=O)O)cc2=[N+]1[O-]
InChIInChI=1S/C10H10N2O4/c1-10(2)11(15)7-4-3-6(9(13)14)5-8(7)12(10)16/h3-5H,1-2H3,(H,13,14)
InChIKeyTZOUXBONWAANCX-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.89
Rot. Bonds1

About 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid

2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid (PubChem CID 155527596) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid
PubChem CID155527596
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid
SMILESCC1(C)[N+]([O-])=c2ccc(C(=O)O)cc2=[N+]1[O-]
InChIInChI=1S/C10H10N2O4/c1-10(2)11(15)7-4-3-6(9(13)14)5-8(7)12(10)16/h3-5H,1-2H3,(H,13,14)
InChIKeyTZOUXBONWAANCX-UHFFFAOYSA-N
XLogP-0.89
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid (CID 155527596) is 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid is CC1(C)[N+]([O-])=c2ccc(C(=O)O)cc2=[N+]1[O-].
What is the InChIKey of 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid?
The InChIKey is TZOUXBONWAANCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-10(2)11(15)7-4-3-6(9(13)14)5-8(7)12(10)16/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid?
2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylic acid is sourced from PubChem (CID 155527596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).