1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C15H17NO3 — CID 974665

IUPAC1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C15H17NO3/c1-10-7-12(9-17)11(2)16(10)14-8-13(18-3)5-6-15(14)19-4/h5-9H,1-4H3
InChIKeyRVYUZOBWBARGQJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.92
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 974665) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID974665
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C15H17NO3/c1-10-7-12(9-17)11(2)16(10)14-8-13(18-3)5-6-15(14)19-4/h5-9H,1-4H3
InChIKeyRVYUZOBWBARGQJ-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 974665) is 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is RVYUZOBWBARGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-7-12(9-17)11(2)16(10)14-8-13(18-3)5-6-15(14)19-4/h5-9H,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 974665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).