1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H13BrN2O — CID 79730056

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(-n2c(C)cc(C=O)c2C)ncc1Br
InChIInChI=1S/C13H13BrN2O/c1-8-4-13(15-6-12(8)14)16-9(2)5-11(7-17)10(16)3/h4-7H,1-3H3
InChIKeyVDSUQYINUPLBDP-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.37
Rot. Bonds2

About 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 79730056) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID79730056
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(-n2c(C)cc(C=O)c2C)ncc1Br
InChIInChI=1S/C13H13BrN2O/c1-8-4-13(15-6-12(8)14)16-9(2)5-11(7-17)10(16)3/h4-7H,1-3H3
InChIKeyVDSUQYINUPLBDP-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 79730056) is 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(-n2c(C)cc(C=O)c2C)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is VDSUQYINUPLBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-4-13(15-6-12(8)14)16-9(2)5-11(7-17)10(16)3/h4-7H,1-3H3.
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 293.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 79730056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).