1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde

C10H13NO3 — CID 61023599

IUPAC1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC1COCCO1
InChIInChI=1S/C10H13NO3/c12-7-9-2-1-3-11(9)6-10-8-13-4-5-14-10/h1-3,7,10H,4-6,8H2
InChIKeyAHBVAGIFXJRRSR-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.72
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde

1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde (PubChem CID 61023599) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde
PubChem CID61023599
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC1COCCO1
InChIInChI=1S/C10H13NO3/c12-7-9-2-1-3-11(9)6-10-8-13-4-5-14-10/h1-3,7,10H,4-6,8H2
InChIKeyAHBVAGIFXJRRSR-UHFFFAOYSA-N
XLogP0.72
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.72
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-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde (CID 61023599) is 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde is O=Cc1cccn1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde?
The InChIKey is AHBVAGIFXJRRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c12-7-9-2-1-3-11(9)6-10-8-13-4-5-14-10/h1-3,7,10H,4-6,8H2.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde?
1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 61023599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).