5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde

C10H13NO2 — CID 82409581

IUPAC5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C2CCCOC2)[nH]1
InChIInChI=1S/C10H13NO2/c12-6-9-3-4-10(11-9)8-2-1-5-13-7-8/h3-4,6,8,11H,1-2,5,7H2
InChIKeyPOCUMJQLBXXKPG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.72
Rot. Bonds2

About 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde

5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82409581) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde
PubChem CID82409581
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C2CCCOC2)[nH]1
InChIInChI=1S/C10H13NO2/c12-6-9-3-4-10(11-9)8-2-1-5-13-7-8/h3-4,6,8,11H,1-2,5,7H2
InChIKeyPOCUMJQLBXXKPG-UHFFFAOYSA-N
XLogP1.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde (CID 82409581) is 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(C2CCCOC2)[nH]1.
What is the InChIKey of 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is POCUMJQLBXXKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-6-9-3-4-10(11-9)8-2-1-5-13-7-8/h3-4,6,8,11H,1-2,5,7H2.
What are the key properties of 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde?
5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82409581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).