2-(4-nitrophenyl)propanedial

C9H7NO4 — CID 12725383

IUPAC2-(4-nitrophenyl)propanedial
SMILESO=CC(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
InChIKeyAXZKOZLDEWIJPX-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.08
Rot. Bonds4

About 2-(4-nitrophenyl)propanedial

2-(4-nitrophenyl)propanedial (PubChem CID 12725383) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propanedial.

Molecular Properties

Compound Name2-(4-nitrophenyl)propanedial
PubChem CID12725383
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name2-(4-nitrophenyl)propanedial
SMILESO=CC(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
InChIKeyAXZKOZLDEWIJPX-UHFFFAOYSA-N
XLogP1.08
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)propanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)propanedial?
The IUPAC name of 2-(4-nitrophenyl)propanedial (CID 12725383) is 2-(4-nitrophenyl)propanedial.
What is the SMILES notation for 2-(4-nitrophenyl)propanedial?
The canonical SMILES for 2-(4-nitrophenyl)propanedial is O=CC(C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)propanedial?
The InChIKey is AXZKOZLDEWIJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H.
What are the key properties of 2-(4-nitrophenyl)propanedial?
2-(4-nitrophenyl)propanedial has a molecular weight of 193.16 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propanedial is sourced from PubChem (CID 12725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).