1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde

C14H13NO3 — CID 801538

IUPAC1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3
InChIKeyQPFVKFZJNJFLCL-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.64
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 801538) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID801538
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3
InChIKeyQPFVKFZJNJFLCL-UHFFFAOYSA-N
XLogP2.64
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.64
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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 801538) is 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is QPFVKFZJNJFLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 801538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).