5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

C11H9BrN2O3S — CID 86232766

IUPAC5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C11H9BrN2O3S/c1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h2-7H,1H3
InChIKeyLVULXGHEEOVYCD-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.00
Rot. Bonds3

About 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde (PubChem CID 86232766) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
PubChem CID86232766
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C11H9BrN2O3S/c1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h2-7H,1H3
InChIKeyLVULXGHEEOVYCD-UHFFFAOYSA-N
XLogP2.00
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde (CID 86232766) is 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde is Cc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.
What is the InChIKey of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The InChIKey is LVULXGHEEOVYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h2-7H,1H3.
What are the key properties of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde has a molecular weight of 329.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 86232766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).