3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde

C13H12BrNO — CID 131279447

IUPAC3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
SMILESCc1ccc(C)n1-c1ccc(C=O)cc1Br
InChIInChI=1S/C13H12BrNO/c1-9-3-4-10(2)15(9)13-6-5-11(8-16)7-12(13)14/h3-8H,1-2H3
InChIKeyUWPLGMDMIDEKAN-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.67
Rot. Bonds2

About 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde

3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde (PubChem CID 131279447) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
PubChem CID131279447
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
SMILESCc1ccc(C)n1-c1ccc(C=O)cc1Br
InChIInChI=1S/C13H12BrNO/c1-9-3-4-10(2)15(9)13-6-5-11(8-16)7-12(13)14/h3-8H,1-2H3
InChIKeyUWPLGMDMIDEKAN-UHFFFAOYSA-N
XLogP3.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde (CID 131279447) is 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde is Cc1ccc(C)n1-c1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde?
The InChIKey is UWPLGMDMIDEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-9-3-4-10(2)15(9)13-6-5-11(8-16)7-12(13)14/h3-8H,1-2H3.
What are the key properties of 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde?
3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde has a molecular weight of 278.15 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,5-dimethylpyrrol-1-yl)benzaldehyde is sourced from PubChem (CID 131279447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).