1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

C13H19NO3 — CID 104761901

IUPAC1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOC1(Cn2c(C)cc(C=O)c2C)CCOC1
InChIInChI=1S/C13H19NO3/c1-10-6-12(7-15)11(2)14(10)8-13(16-3)4-5-17-9-13/h6-7H,4-5,8-9H2,1-3H3
InChIKeyCQMTUPSKDKWRBP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.72
Rot. Bonds4

About 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 104761901) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID104761901
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOC1(Cn2c(C)cc(C=O)c2C)CCOC1
InChIInChI=1S/C13H19NO3/c1-10-6-12(7-15)11(2)14(10)8-13(16-3)4-5-17-9-13/h6-7H,4-5,8-9H2,1-3H3
InChIKeyCQMTUPSKDKWRBP-UHFFFAOYSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 104761901) is 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is COC1(Cn2c(C)cc(C=O)c2C)CCOC1.
What is the InChIKey of 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is CQMTUPSKDKWRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-6-12(7-15)11(2)14(10)8-13(16-3)4-5-17-9-13/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 104761901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).