1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid

C12H11BrN2O2 — CID 43114315

IUPAC1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2O2/c1-7-5-10(12(16)17)8(2)15(7)11-4-3-9(13)6-14-11/h3-6H,1-2H3,(H,16,17)
InChIKeyJYEGSKXXYCHKCU-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.95
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 43114315) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID43114315
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2O2/c1-7-5-10(12(16)17)8(2)15(7)11-4-3-9(13)6-14-11/h3-6H,1-2H3,(H,16,17)
InChIKeyJYEGSKXXYCHKCU-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 43114315) is 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JYEGSKXXYCHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-5-10(12(16)17)8(2)15(7)11-4-3-9(13)6-14-11/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 43114315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).