ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate

C11H11BrN2O3 — CID 1484098

IUPACethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-3-17-11(16)14-9-6-7(12)4-5-8(9)13(2)10(14)15/h4-6H,3H2,1-2H3
InChIKeyKEOSRIMQXODDFF-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.11
Rot. Bonds1

About ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate

ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484098) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
PubChem CID1484098
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Nameethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-3-17-11(16)14-9-6-7(12)4-5-8(9)13(2)10(14)15/h4-6H,3H2,1-2H3
InChIKeyKEOSRIMQXODDFF-UHFFFAOYSA-N
XLogP2.11
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate (CID 1484098) is ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21.
What is the InChIKey of ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is KEOSRIMQXODDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-3-17-11(16)14-9-6-7(12)4-5-8(9)13(2)10(14)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).