2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde

C14H15NO — CID 57239785

IUPAC2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde
SMILESCc1ccc(-c2ccc(CC=O)n2C)cc1
InChIInChI=1S/C14H15NO/c1-11-3-5-12(6-4-11)14-8-7-13(9-10-16)15(14)2/h3-8,10H,9H2,1-2H3
InChIKeyWYDOUKPJIJSJCS-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.74
Rot. Bonds3

About 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde

2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde (PubChem CID 57239785) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde
PubChem CID57239785
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde
SMILESCc1ccc(-c2ccc(CC=O)n2C)cc1
InChIInChI=1S/C14H15NO/c1-11-3-5-12(6-4-11)14-8-7-13(9-10-16)15(14)2/h3-8,10H,9H2,1-2H3
InChIKeyWYDOUKPJIJSJCS-UHFFFAOYSA-N
XLogP2.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde?
The IUPAC name of 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde (CID 57239785) is 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde is Cc1ccc(-c2ccc(CC=O)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde?
The InChIKey is WYDOUKPJIJSJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-11-3-5-12(6-4-11)14-8-7-13(9-10-16)15(14)2/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde?
2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde has a molecular weight of 213.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylphenyl)pyrrol-2-yl]acetaldehyde is sourced from PubChem (CID 57239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).