3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal

C10H9NO2 — CID 169459162

IUPAC3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccccc1C=NO
InChIInChI=1S/C10H9NO2/c12-7-3-6-9-4-1-2-5-10(9)8-11-13/h1-8,13H
InChIKeyDMHUJSISHAYNAP-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.71
Rot. Bonds3

About 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal

3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal (PubChem CID 169459162) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal
PubChem CID169459162
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccccc1C=NO
InChIInChI=1S/C10H9NO2/c12-7-3-6-9-4-1-2-5-10(9)8-11-13/h1-8,13H
InChIKeyDMHUJSISHAYNAP-UHFFFAOYSA-N
XLogP1.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal 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 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal?
The IUPAC name of 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal (CID 169459162) is 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal is O=CC=Cc1ccccc1C=NO.
What is the InChIKey of 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal?
The InChIKey is DMHUJSISHAYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-7-3-6-9-4-1-2-5-10(9)8-11-13/h1-8,13H.
What are the key properties of 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal?
3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal has a molecular weight of 175.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxyiminomethyl)phenyl]prop-2-enal is sourced from PubChem (CID 169459162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).