2-(4-formylphenyl)ethyl nitrate

C9H9NO4 — CID 151376768

IUPAC2-(4-formylphenyl)ethyl nitrate
SMILESO=Cc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-7-9-3-1-8(2-4-9)5-6-14-10(12)13/h1-4,7H,5-6H2
InChIKeyOROJJJMIFAHLOI-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.25
Rot. Bonds5

About 2-(4-formylphenyl)ethyl nitrate

2-(4-formylphenyl)ethyl nitrate (PubChem CID 151376768) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(4-formylphenyl)ethyl nitrate.

Molecular Properties

Compound Name2-(4-formylphenyl)ethyl nitrate
PubChem CID151376768
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(4-formylphenyl)ethyl nitrate
SMILESO=Cc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-7-9-3-1-8(2-4-9)5-6-14-10(12)13/h1-4,7H,5-6H2
InChIKeyOROJJJMIFAHLOI-UHFFFAOYSA-N
XLogP1.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-formylphenyl)ethyl nitrate 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-formylphenyl)ethyl nitrate?
The IUPAC name of 2-(4-formylphenyl)ethyl nitrate (CID 151376768) is 2-(4-formylphenyl)ethyl nitrate.
What is the SMILES notation for 2-(4-formylphenyl)ethyl nitrate?
The canonical SMILES for 2-(4-formylphenyl)ethyl nitrate is O=Cc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-formylphenyl)ethyl nitrate?
The InChIKey is OROJJJMIFAHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-7-9-3-1-8(2-4-9)5-6-14-10(12)13/h1-4,7H,5-6H2.
What are the key properties of 2-(4-formylphenyl)ethyl nitrate?
2-(4-formylphenyl)ethyl nitrate has a molecular weight of 195.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)ethyl nitrate is sourced from PubChem (CID 151376768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).