1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde

C14H15NO — CID 66409232

IUPAC1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(Cn2ccc(C=O)c2)cc1C
InChIInChI=1S/C14H15NO/c1-11-3-4-13(7-12(11)2)8-15-6-5-14(9-15)10-16/h3-7,9-10H,8H2,1-2H3
InChIKeyLCYZYZSLLMLJQE-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.97
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde

1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66409232) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde
PubChem CID66409232
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(Cn2ccc(C=O)c2)cc1C
InChIInChI=1S/C14H15NO/c1-11-3-4-13(7-12(11)2)8-15-6-5-14(9-15)10-16/h3-7,9-10H,8H2,1-2H3
InChIKeyLCYZYZSLLMLJQE-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde (CID 66409232) is 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde is Cc1ccc(Cn2ccc(C=O)c2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is LCYZYZSLLMLJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-11-3-4-13(7-12(11)2)8-15-6-5-14(9-15)10-16/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde?
1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).