4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid

C12H16BrNO2 — CID 107414896

IUPAC4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
SMILESCC1CCC(Cn2cc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H16BrNO2/c1-8-2-3-9(4-8)6-14-7-10(13)5-11(14)12(15)16/h5,7-9H,2-4,6H2,1H3,(H,15,16)
InChIKeyFOIUGXUCFJVGBH-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.38
Rot. Bonds3

About 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid

4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 107414896) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
PubChem CID107414896
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid
SMILESCC1CCC(Cn2cc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H16BrNO2/c1-8-2-3-9(4-8)6-14-7-10(13)5-11(14)12(15)16/h5,7-9H,2-4,6H2,1H3,(H,15,16)
InChIKeyFOIUGXUCFJVGBH-UHFFFAOYSA-N
XLogP3.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromopyrrole-2-carboxylic acid
CID 114605439
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
4-bromo-1-ethyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 43640965
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-1-(2,2-dimethylbutyl)pyrrole-2-carboxylic acid
CID 103463798
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 114606269
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid (CID 107414896) is 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid is CC1CCC(Cn2cc(Br)cc2C(=O)O)C1.
What is the InChIKey of 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is FOIUGXUCFJVGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-2-3-9(4-8)6-14-7-10(13)5-11(14)12(15)16/h5,7-9H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid?
4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 286.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-methylcyclopentyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 107414896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).