methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate

C13H14N2O4 — CID 167311064

IUPACmethyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C
InChIInChI=1S/C13H14N2O4/c1-7(16)8-5-10-11(6-9(8)12(17)19-4)15(3)13(18)14(10)2/h5-6H,1-4H3
InChIKeyQCBHOOZUYXKLCJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.87
Rot. Bonds2

About methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate

methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate (PubChem CID 167311064) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate
PubChem CID167311064
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C
InChIInChI=1S/C13H14N2O4/c1-7(16)8-5-10-11(6-9(8)12(17)19-4)15(3)13(18)14(10)2/h5-6H,1-4H3
InChIKeyQCBHOOZUYXKLCJ-UHFFFAOYSA-N
XLogP0.87
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate (CID 167311064) is methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate is COC(=O)c1cc2c(cc1C(C)=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate?
The InChIKey is QCBHOOZUYXKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(16)8-5-10-11(6-9(8)12(17)19-4)15(3)13(18)14(10)2/h5-6H,1-4H3.
What are the key properties of methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate?
methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 167311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).