N-hydroperoxy-1-phenylbut-3-en-1-imine

C10H11NO2 — CID 87907141

IUPACN-hydroperoxy-1-phenylbut-3-en-1-imine
SMILESC=CCC(=NOO)c1ccccc1
InChIInChI=1S/C10H11NO2/c1-2-6-10(11-13-12)9-7-4-3-5-8-9/h2-5,7-8,12H,1,6H2
InChIKeyVPXPBZPOHSOYGN-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.46
Rot. Bonds4

About N-hydroperoxy-1-phenylbut-3-en-1-imine

N-hydroperoxy-1-phenylbut-3-en-1-imine (PubChem CID 87907141) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is N-hydroperoxy-1-phenylbut-3-en-1-imine.

Molecular Properties

Compound NameN-hydroperoxy-1-phenylbut-3-en-1-imine
PubChem CID87907141
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC NameN-hydroperoxy-1-phenylbut-3-en-1-imine
SMILESC=CCC(=NOO)c1ccccc1
InChIInChI=1S/C10H11NO2/c1-2-6-10(11-13-12)9-7-4-3-5-8-9/h2-5,7-8,12H,1,6H2
InChIKeyVPXPBZPOHSOYGN-UHFFFAOYSA-N
XLogP2.46
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-hydroperoxy-1-phenylbut-3-en-1-imine 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 N-hydroperoxy-1-phenylbut-3-en-1-imine?
The IUPAC name of N-hydroperoxy-1-phenylbut-3-en-1-imine (CID 87907141) is N-hydroperoxy-1-phenylbut-3-en-1-imine.
What is the SMILES notation for N-hydroperoxy-1-phenylbut-3-en-1-imine?
The canonical SMILES for N-hydroperoxy-1-phenylbut-3-en-1-imine is C=CCC(=NOO)c1ccccc1.
What is the InChIKey of N-hydroperoxy-1-phenylbut-3-en-1-imine?
The InChIKey is VPXPBZPOHSOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-6-10(11-13-12)9-7-4-3-5-8-9/h2-5,7-8,12H,1,6H2.
What are the key properties of N-hydroperoxy-1-phenylbut-3-en-1-imine?
N-hydroperoxy-1-phenylbut-3-en-1-imine has a molecular weight of 177.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroperoxy-1-phenylbut-3-en-1-imine is sourced from PubChem (CID 87907141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).