1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde

C14H13NO3 — CID 83649262

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c16-9-12-2-1-6-15(12)7-5-11-3-4-13-14(8-11)18-10-17-13/h1-4,6,8-9H,5,7,10H2
InChIKeyPGEHBAQNKRLEBH-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde

1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde (PubChem CID 83649262) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
PubChem CID83649262
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c16-9-12-2-1-6-15(12)7-5-11-3-4-13-14(8-11)18-10-17-13/h1-4,6,8-9H,5,7,10H2
InChIKeyPGEHBAQNKRLEBH-UHFFFAOYSA-N
XLogP2.27
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821970
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
CID 10932576
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1-(2-methylsulfanylethyl)pyrrole-2-carbaldehyde
CID 63957832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
CID 24738725
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde (CID 83649262) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde is O=Cc1cccn1CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde?
The InChIKey is PGEHBAQNKRLEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-9-12-2-1-6-15(12)7-5-11-3-4-13-14(8-11)18-10-17-13/h1-4,6,8-9H,5,7,10H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde?
1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 83649262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).