4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid

C12H18BrNO2 — CID 114606478

IUPAC4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cc(Br)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(12(2,3)4)6-14-7-9(13)5-10(14)11(15)16/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyYEODOFDLJCUCON-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.63
Rot. Bonds3

About 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid

4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid (PubChem CID 114606478) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
PubChem CID114606478
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cc(Br)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(12(2,3)4)6-14-7-9(13)5-10(14)11(15)16/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyYEODOFDLJCUCON-UHFFFAOYSA-N
XLogP3.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
CID 103463798
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605109
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
4-bromo-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carboxylic acid
CID 114604802
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
CID 114605686
4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604151
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid (CID 114606478) is 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid is CC(Cn1cc(Br)cc1C(=O)O)C(C)(C)C.
What is the InChIKey of 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid?
The InChIKey is YEODOFDLJCUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(12(2,3)4)6-14-7-9(13)5-10(14)11(15)16/h5,7-8H,6H2,1-4H3,(H,15,16).
What are the key properties of 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid has a molecular weight of 288.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).