1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde

C15H15NO2 — CID 800760

IUPAC1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-11-14(9-17)15(10-18)12(2)16(11)8-13-6-4-3-5-7-13/h3-7,9-10H,8H2,1-2H3
InChIKeyRECJWNWZVDPHTR-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.78
Rot. Bonds4

About 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde

1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde (PubChem CID 800760) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde.

Molecular Properties

Compound Name1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde
PubChem CID800760
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-11-14(9-17)15(10-18)12(2)16(11)8-13-6-4-3-5-7-13/h3-7,9-10H,8H2,1-2H3
InChIKeyRECJWNWZVDPHTR-UHFFFAOYSA-N
XLogP2.78
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

Laccase
CID 3153309
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 693331
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
1,2-Dimethyl-1H-indole-3-carboxaldehyde
CID 599084
1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2466723
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde
CID 226225
1-(4-Acetyl-1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 804484

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The IUPAC name of 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde (CID 800760) is 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde.
What is the SMILES notation for 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The canonical SMILES for 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde is Cc1c(C=O)c(C=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The InChIKey is RECJWNWZVDPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-14(9-17)15(10-18)12(2)16(11)8-13-6-4-3-5-7-13/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde has a molecular weight of 241.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethylpyrrole-3,4-dicarbaldehyde is sourced from PubChem (CID 800760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).