methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate

C12H12N2O4 — CID 112616455

IUPACmethyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-13-8-5-4-7(10(15)11(16)18-3)6-9(8)14(2)12(13)17/h4-6H,1-3H3
InChIKeyPIBWWFMBFHXSCP-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.23
Rot. Bonds2

About methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate

methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate (PubChem CID 112616455) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
PubChem CID112616455
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-13-8-5-4-7(10(15)11(16)18-3)6-9(8)14(2)12(13)17/h4-6H,1-3H3
InChIKeyPIBWWFMBFHXSCP-UHFFFAOYSA-N
XLogP0.23
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate (CID 112616455) is methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate is COC(=O)C(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate?
The InChIKey is PIBWWFMBFHXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-8-5-4-7(10(15)11(16)18-3)6-9(8)14(2)12(13)17/h4-6H,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate?
methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate has a molecular weight of 248.24 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 112616455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).