tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane

C14H21BrN2O2 — CID 143243745

IUPACtert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
SMILESCC.Cc1c(Br)c(C#N)c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrN2O2.C2H6/c1-7-9(6-14)10(13)8(2)15(7)11(16)17-12(3,4)5;1-2/h1-5H3;1-2H3
InChIKeyAXTNHPAQQTZVTM-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.55
Rot. Bonds

About tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane

tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane (PubChem CID 143243745) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
PubChem CID143243745
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Nametert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
SMILESCC.Cc1c(Br)c(C#N)c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrN2O2.C2H6/c1-7-9(6-14)10(13)8(2)15(7)11(16)17-12(3,4)5;1-2/h1-5H3;1-2H3
InChIKeyAXTNHPAQQTZVTM-UHFFFAOYSA-N
XLogP4.55
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate
CID 19767466
1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 160895090
tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate
CID 54754240
tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate
CID 135035512
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 5-cyano-2-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 163854248
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane (CID 143243745) is tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane is CC.Cc1c(Br)c(C#N)c(C)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane?
The InChIKey is AXTNHPAQQTZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2.C2H6/c1-7-9(6-14)10(13)8(2)15(7)11(16)17-12(3,4)5;1-2/h1-5H3;1-2H3.
What are the key properties of tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane?
tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane has a molecular weight of 329.24 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane is sourced from PubChem (CID 143243745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).