methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate

C11H12N2O4 — CID 155547061

IUPACmethyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIInChI=1S/C11H12N2O4/c1-11(2)12(15)8-5-4-7(10(14)17-3)6-9(8)13(11)16/h4-6H,1-3H3
InChIKeyPFROAEHVTYCPCG-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.80
Rot. Bonds1

About methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate

methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate (PubChem CID 155547061) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
PubChem CID155547061
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]
InChIInChI=1S/C11H12N2O4/c1-11(2)12(15)8-5-4-7(10(14)17-3)6-9(8)13(11)16/h4-6H,1-3H3
InChIKeyPFROAEHVTYCPCG-UHFFFAOYSA-N
XLogP-0.80
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
5-methoxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
CID 19960373
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
CID 70265363
CID 70265363
CID 159558349
CID 159558349
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate (CID 155547061) is methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate is COC(=O)c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-].
What is the InChIKey of methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate?
The InChIKey is PFROAEHVTYCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-11(2)12(15)8-5-4-7(10(14)17-3)6-9(8)13(11)16/h4-6H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate?
methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate has a molecular weight of 236.23 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium-5-carboxylate is sourced from PubChem (CID 155547061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).