ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate

C11H9BrN2O4 — CID 62374908

IUPACethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H9BrN2O4/c1-2-18-10(16)9(15)5-3-7-8(4-6(5)12)14-11(17)13-7/h3-4H,2H2,1H3,(H2,13,14,17)
InChIKeyQYCIXYJMOWVXLQ-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate

ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate (PubChem CID 62374908) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate
PubChem CID62374908
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Nameethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H9BrN2O4/c1-2-18-10(16)9(15)5-3-7-8(4-6(5)12)14-11(17)13-7/h3-4H,2H2,1H3,(H2,13,14,17)
InChIKeyQYCIXYJMOWVXLQ-UHFFFAOYSA-N
XLogP1.36
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamate
CID 64592207
ethyl 2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-4-yl)acetate
CID 117339913
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
5-bromo-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,3-dihydrobenzimidazol-2-one
CID 66475525
4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid
CID 62381373
5-bromo-6-(2-methylbenzoyl)-1,3-dihydrobenzimidazol-2-one
CID 62380081
ethyl 2-[2-amino-2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethoxy]acetate
CID 62374568
5-bromo-6-(2,5-dimethylfuran-3-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 62381370
5-bromo-6-(3-methylthiophene-2-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 62381368
ethyl 2-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoacetate
CID 115141927
ethyl 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117406959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate (CID 62374908) is ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate?
The InChIKey is QYCIXYJMOWVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-2-18-10(16)9(15)5-3-7-8(4-6(5)12)14-11(17)13-7/h3-4H,2H2,1H3,(H2,13,14,17).
What are the key properties of ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate?
ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate has a molecular weight of 313.11 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 62374908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).