2-(4-aminophenyl)propanedial

C9H9NO2 — CID 88579196

IUPAC2-(4-aminophenyl)propanedial
SMILESNc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C9H9NO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H,10H2
InChIKeyBECLSRUWVOQOTL-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.75
Rot. Bonds3

About 2-(4-aminophenyl)propanedial

2-(4-aminophenyl)propanedial (PubChem CID 88579196) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(4-aminophenyl)propanedial.

Molecular Properties

Compound Name2-(4-aminophenyl)propanedial
PubChem CID88579196
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-(4-aminophenyl)propanedial
SMILESNc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C9H9NO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H,10H2
InChIKeyBECLSRUWVOQOTL-UHFFFAOYSA-N
XLogP0.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)propanedial?
The IUPAC name of 2-(4-aminophenyl)propanedial (CID 88579196) is 2-(4-aminophenyl)propanedial.
What is the SMILES notation for 2-(4-aminophenyl)propanedial?
The canonical SMILES for 2-(4-aminophenyl)propanedial is Nc1ccc(C(C=O)C=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)propanedial?
The InChIKey is BECLSRUWVOQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H,10H2.
What are the key properties of 2-(4-aminophenyl)propanedial?
2-(4-aminophenyl)propanedial has a molecular weight of 163.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)propanedial is sourced from PubChem (CID 88579196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).