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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Related Compounds

tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
CID 143243745
tert-butyl 5-cyano-2-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 163854248
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
CID 72724003
CID 72724003
tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
CID 168927877
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
tert-butyl 2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 146285644
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027

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).