ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate

C13H13Br2NO3 — CID 67937271

IUPACethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1c(Br)cc(N2CCC(=O)C2)cc1Br
InChIInChI=1S/C13H13Br2NO3/c1-2-19-13(18)12-10(14)5-8(6-11(12)15)16-4-3-9(17)7-16/h5-6H,2-4,7H2,1H3
InChIKeyHELTVPHOSCJRMH-UHFFFAOYSA-N
MW391.06 g/mol
LogP3.17
Rot. Bonds3

About ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate

ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate (PubChem CID 67937271) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
PubChem CID67937271
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Nameethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1c(Br)cc(N2CCC(=O)C2)cc1Br
InChIInChI=1S/C13H13Br2NO3/c1-2-19-13(18)12-10(14)5-8(6-11(12)15)16-4-3-9(17)7-16/h5-6H,2-4,7H2,1H3
InChIKeyHELTVPHOSCJRMH-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937108
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 2,3-dimethoxy-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937297
ethyl 3-bromo-2-chloro-5-piperazin-1-ylbenzoate
CID 15907525
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
1-(3,4-dimethylphenyl)pyrrolidin-3-one
CID 23052682
ethyl 2,5-dioxopiperidine-1-carboxylate
CID 59656581
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate (CID 67937271) is ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate is CCOC(=O)c1c(Br)cc(N2CCC(=O)C2)cc1Br.
What is the InChIKey of ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate?
The InChIKey is HELTVPHOSCJRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c1-2-19-13(18)12-10(14)5-8(6-11(12)15)16-4-3-9(17)7-16/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate?
ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate has a molecular weight of 391.06 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dibromo-4-(3-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 67937271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).