2-anilinocyclohexa-2,5-diene-1,4-dione

C12H9NO2 — CID 2305241

IUPAC2-anilinocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Nc2ccccc2)=C1
InChIInChI=1S/C12H9NO2/c14-10-6-7-12(15)11(8-10)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyRSRYAYQRBHJYCG-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.69
Rot. Bonds2

About 2-anilinocyclohexa-2,5-diene-1,4-dione

2-anilinocyclohexa-2,5-diene-1,4-dione (PubChem CID 2305241) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-anilinocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-anilinocyclohexa-2,5-diene-1,4-dione
PubChem CID2305241
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name2-anilinocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Nc2ccccc2)=C1
InChIInChI=1S/C12H9NO2/c14-10-6-7-12(15)11(8-10)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyRSRYAYQRBHJYCG-UHFFFAOYSA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-anilinocyclohexa-2,5-diene-1,4-dione 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-anilinocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-anilinocyclohexa-2,5-diene-1,4-dione (CID 2305241) is 2-anilinocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-anilinocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-anilinocyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(Nc2ccccc2)=C1.
What is the InChIKey of 2-anilinocyclohexa-2,5-diene-1,4-dione?
The InChIKey is RSRYAYQRBHJYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-10-6-7-12(15)11(8-10)13-9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 2-anilinocyclohexa-2,5-diene-1,4-dione?
2-anilinocyclohexa-2,5-diene-1,4-dione has a molecular weight of 199.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2305241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).