CID 134862886

C9H9NOY-2 — CID 134862886

IUPAC—
SMILES[H]/[C-]=C/C1=[C-]/C/C=C\CNC1=O.[Y]
InChIInChI=1S/C9H9NO.Y/c1-2-8-6-4-3-5-7-10-9(8)11;/h1-3,5H,4,7H2,(H,10,11);/q-2;/b5-3-;
InChIKeyHAFIOQJMDATAEA-FBZPGIPVSA-N
MW236.08 g/mol
LogP0.78
Rot. Bonds1

About CID 134862886

CID 134862886 (PubChem CID 134862886) has the molecular formula C9H9NOY-2 and a molecular weight of 236.08 g/mol.

Molecular Properties

Compound NameCID 134862886
PubChem CID134862886
Molecular FormulaC9H9NOY-2
Molecular Weight236.08 g/mol
Exact Mass235.98
IUPAC Name—
SMILES[H]/[C-]=C/C1=[C-]/C/C=C\CNC1=O.[Y]
InChIInChI=1S/C9H9NO.Y/c1-2-8-6-4-3-5-7-10-9(8)11;/h1-3,5H,4,7H2,(H,10,11);/q-2;/b5-3-;
InChIKeyHAFIOQJMDATAEA-FBZPGIPVSA-N
XLogP0.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 134862886 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 CID 134862886?
The IUPAC name of CID 134862886 (CID 134862886) is not available.
What is the SMILES notation for CID 134862886?
The canonical SMILES for CID 134862886 is [H]/[C-]=C/C1=[C-]/C/C=C\CNC1=O.[Y].
What is the InChIKey of CID 134862886?
The InChIKey is HAFIOQJMDATAEA-FBZPGIPVSA-N. The full InChI is InChI=1S/C9H9NO.Y/c1-2-8-6-4-3-5-7-10-9(8)11;/h1-3,5H,4,7H2,(H,10,11);/q-2;/b5-3-;.
What are the key properties of CID 134862886?
CID 134862886 has a molecular weight of 236.08 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134862886 is sourced from PubChem (CID 134862886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).