tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate

C15H17BrN2O5 — CID 177355080

IUPACtert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
SMILESCOC(=O)Cn1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O5/c1-15(2,3)23-14(21)18-10-6-5-9(16)7-11(10)17(13(18)20)8-12(19)22-4/h5-7H,8H2,1-4H3
InChIKeyVPLSGFWOEBKPAO-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate

tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate (PubChem CID 177355080) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
PubChem CID177355080
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Nametert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
SMILESCOC(=O)Cn1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C15H17BrN2O5/c1-15(2,3)23-14(21)18-10-6-5-9(16)7-11(10)17(13(18)20)8-12(19)22-4/h5-7H,8H2,1-4H3
InChIKeyVPLSGFWOEBKPAO-UHFFFAOYSA-N
XLogP2.52
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
methyl 2-(6-bromo-2-methyl-4-oxoquinolin-1-yl)acetate
CID 46397809
methyl 2-[6-bromo-2-(2,2-dimethylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4181003
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate
CID 170559287
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
CID 19762643
ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 1484098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate (CID 177355080) is tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate is COC(=O)Cn1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate?
The InChIKey is VPLSGFWOEBKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-15(2,3)23-14(21)18-10-6-5-9(16)7-11(10)17(13(18)20)8-12(19)22-4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate?
tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate has a molecular weight of 385.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 177355080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).