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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Related Compounds

methyl 6-acetyl-1-methyl-3-(1-methylpyrrolidin-3-yl)-2-oxobenzimidazole-5-carboxylate
CID 167310987
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 177352251
methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
CID 169194958
methyl 2-acetyl-4-hydroxy-5-methoxybenzoate
CID 58345568
methyl 2-acetyl-5-bromo-1-methyl-6-oxopyridine-3-carboxylate
CID 168985380
1,3-diethyl-6-methoxycarbonyl-2-oxobenzimidazole-5-carboxylic acid
CID 139906989
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
CID 112616455
dodecamethyl tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,12,15,17,19,22,25,27,29,31,33,35,37,39,41,43,45,47-henicosaene-7,8,17,18,27,28,33,34,39,40,45,46-dodecacarboxylate
CID 71659778
methyl 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-5-methylbenzoate
CID 167895765
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3-acetylazulene-1-carboxylate
CID 11241652

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).