3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid

C8H10BrNO2 — CID 84695258

IUPAC3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c(Br)c1)C(=O)O
InChIInChI=1S/C8H10BrNO2/c1-5(8(11)12)2-6-3-7(9)10-4-6/h3-5,10H,2H2,1H3,(H,11,12)
InChIKeyOATHVRBYUYZLKX-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.04
Rot. Bonds3

About 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid

3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid (PubChem CID 84695258) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid
PubChem CID84695258
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c(Br)c1)C(=O)O
InChIInChI=1S/C8H10BrNO2/c1-5(8(11)12)2-6-3-7(9)10-4-6/h3-5,10H,2H2,1H3,(H,11,12)
InChIKeyOATHVRBYUYZLKX-UHFFFAOYSA-N
XLogP2.04
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
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(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
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(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
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(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
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3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
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CID 94240670

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid (CID 84695258) is 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid is CC(Cc1c[nH]c(Br)c1)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The InChIKey is OATHVRBYUYZLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-5(8(11)12)2-6-3-7(9)10-4-6/h3-5,10H,2H2,1H3,(H,11,12).
What are the key properties of 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid?
3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid has a molecular weight of 232.08 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-pyrrol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84695258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).