1-propan-2-ylpyrrole-2,4-dicarbaldehyde

C9H11NO2 — CID 45096254

IUPAC1-propan-2-ylpyrrole-2,4-dicarbaldehyde
SMILESCC(C)n1cc(C=O)cc1C=O
InChIInChI=1S/C9H11NO2/c1-7(2)10-4-8(5-11)3-9(10)6-12/h3-7H,1-2H3
InChIKeyQPGPNKABDMLOLV-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.69
Rot. Bonds3

About 1-propan-2-ylpyrrole-2,4-dicarbaldehyde

1-propan-2-ylpyrrole-2,4-dicarbaldehyde (PubChem CID 45096254) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-propan-2-ylpyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name1-propan-2-ylpyrrole-2,4-dicarbaldehyde
PubChem CID45096254
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-propan-2-ylpyrrole-2,4-dicarbaldehyde
SMILESCC(C)n1cc(C=O)cc1C=O
InChIInChI=1S/C9H11NO2/c1-7(2)10-4-8(5-11)3-9(10)6-12/h3-7H,1-2H3
InChIKeyQPGPNKABDMLOLV-UHFFFAOYSA-N
XLogP1.69
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-ylpyrrole-2,4-dicarbaldehyde?
The IUPAC name of 1-propan-2-ylpyrrole-2,4-dicarbaldehyde (CID 45096254) is 1-propan-2-ylpyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 1-propan-2-ylpyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 1-propan-2-ylpyrrole-2,4-dicarbaldehyde is CC(C)n1cc(C=O)cc1C=O.
What is the InChIKey of 1-propan-2-ylpyrrole-2,4-dicarbaldehyde?
The InChIKey is QPGPNKABDMLOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)10-4-8(5-11)3-9(10)6-12/h3-7H,1-2H3.
What are the key properties of 1-propan-2-ylpyrrole-2,4-dicarbaldehyde?
1-propan-2-ylpyrrole-2,4-dicarbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 45096254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).