tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate

C9H10BrNO4 — CID 129187168

IUPACtert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Br)C(=O)NC1=O
InChIInChI=1S/C9H10BrNO4/c1-9(2,3)15-8(14)4-5(10)7(13)11-6(4)12/h1-3H3,(H,11,12,13)
InChIKeyKEONYWCGXUJMGF-UHFFFAOYSA-N
MW276.09 g/mol
LogP0.63
Rot. Bonds1

About tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate

tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate (PubChem CID 129187168) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate
PubChem CID129187168
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Nametert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Br)C(=O)NC1=O
InChIInChI=1S/C9H10BrNO4/c1-9(2,3)15-8(14)4-5(10)7(13)11-6(4)12/h1-3H3,(H,11,12,13)
InChIKeyKEONYWCGXUJMGF-UHFFFAOYSA-N
XLogP0.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 10967965
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CID 141122399
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
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CID 139918296
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate
CID 71514418
tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
CID 163951043
octatert-butyl 3,10,17,24,31,38,45,52-octaoxo-57,58,59,60,61,62,63,64-octathia-2,9,16,23,30,37,44,51-octazanonacyclo[52.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50]tetrahexaconta-1(56),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54-hexadecaene-7,14,21,28,35,42,49,56-octacarboxylate
CID 71514868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate (CID 129187168) is tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate is CC(C)(C)OC(=O)C1=C(Br)C(=O)NC1=O.
What is the InChIKey of tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate?
The InChIKey is KEONYWCGXUJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-9(2,3)15-8(14)4-5(10)7(13)11-6(4)12/h1-3H3,(H,11,12,13).
What are the key properties of tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate?
tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate has a molecular weight of 276.09 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate is sourced from PubChem (CID 129187168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).