4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid

C11H16BrNO2 — CID 103463798

IUPAC4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
SMILESCCC(C)(C)Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H16BrNO2/c1-4-11(2,3)7-13-6-8(12)5-9(13)10(14)15/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyQLXMJPRWHDZZER-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.38
Rot. Bonds4

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

4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid (PubChem CID 103463798) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
PubChem CID103463798
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
SMILESCCC(C)(C)Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H16BrNO2/c1-4-11(2,3)7-13-6-8(12)5-9(13)10(14)15/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyQLXMJPRWHDZZER-UHFFFAOYSA-N
XLogP3.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(2,3,3-trimethylbutyl)pyrrole-2-carboxylic acid
CID 114606478
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-bromo-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605109
4-bromo-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carboxylic acid
CID 114604802
4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604151
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
CID 107414896
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid (CID 103463798) is 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid is CCC(C)(C)Cn1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid?
The InChIKey is QLXMJPRWHDZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-4-11(2,3)7-13-6-8(12)5-9(13)10(14)15/h5-6H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid has a molecular weight of 274.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 103463798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).