methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate

C13H14Br2N2O3 — CID 103882580

IUPACmethyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C13H14Br2N2O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3
InChIKeyDBSOHDOVJLLNKP-UHFFFAOYSA-N
MW406.07 g/mol
LogP2.74
Rot. Bonds1

About methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate

methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate (PubChem CID 103882580) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
PubChem CID103882580
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Namemethyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C13H14Br2N2O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3
InChIKeyDBSOHDOVJLLNKP-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,4-dibromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103882529
4-(2,4-dibromobenzoyl)piperazine-1-sulfonamide
CID 103882891
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
CID 62816131
N-[1-(2,4-dibromobenzoyl)piperidin-4-yl]propanamide
CID 103882520
(4-cyclopentylpiperazin-1-yl)-(2,4-dibromophenyl)methanone
CID 103882393
(2,4-dibromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 103883074
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(2,4-dibromophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107952423
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate (CID 103882580) is methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate?
The InChIKey is DBSOHDOVJLLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate?
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate has a molecular weight of 406.07 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 103882580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).