tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate

C10H9Br3N2O2 — CID 19767466

IUPACtert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)c(Br)c(C#N)c1Br
InChIInChI=1S/C10H9Br3N2O2/c1-10(2,3)17-9(16)15-7(12)5(4-14)6(11)8(15)13/h1-3H3
InChIKeyZNMNBOAIYHOZKH-UHFFFAOYSA-N
MW428.91 g/mol
LogP4.43
Rot. Bonds

About tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate

tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate (PubChem CID 19767466) has the molecular formula C10H9Br3N2O2 and a molecular weight of 428.91 g/mol. Its IUPAC name is tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate
PubChem CID19767466
Molecular FormulaC10H9Br3N2O2
Molecular Weight428.91 g/mol
Exact Mass425.82
IUPAC Nametert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)c(Br)c(C#N)c1Br
InChIInChI=1S/C10H9Br3N2O2/c1-10(2,3)17-9(16)15-7(12)5(4-14)6(11)8(15)13/h1-3H3
InChIKeyZNMNBOAIYHOZKH-UHFFFAOYSA-N
XLogP4.43
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate (CID 19767466) is tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(Br)c(Br)c(C#N)c1Br.
What is the InChIKey of tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate?
The InChIKey is ZNMNBOAIYHOZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3N2O2/c1-10(2,3)17-9(16)15-7(12)5(4-14)6(11)8(15)13/h1-3H3.
What are the key properties of tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate?
tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate has a molecular weight of 428.91 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate is sourced from PubChem (CID 19767466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).