1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde

C13H13NO — CID 83485250

IUPAC1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde
SMILESCc1cccc(-c2ccn(C)c2C=O)c1
InChIInChI=1S/C13H13NO/c1-10-4-3-5-11(8-10)12-6-7-14(2)13(12)9-15/h3-9H,1-2H3
InChIKeyJTAZXNXHDDBFAQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.81
Rot. Bonds2

About 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde

1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde (PubChem CID 83485250) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde
PubChem CID83485250
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde
SMILESCc1cccc(-c2ccn(C)c2C=O)c1
InChIInChI=1S/C13H13NO/c1-10-4-3-5-11(8-10)12-6-7-14(2)13(12)9-15/h3-9H,1-2H3
InChIKeyJTAZXNXHDDBFAQ-UHFFFAOYSA-N
XLogP2.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde (CID 83485250) is 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde is Cc1cccc(-c2ccn(C)c2C=O)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde?
The InChIKey is JTAZXNXHDDBFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-4-3-5-11(8-10)12-6-7-14(2)13(12)9-15/h3-9H,1-2H3.
What are the key properties of 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde?
1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 83485250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).