2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione

C15H9NO2 — CID 57157588

IUPAC2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2nccc3ccccc23)=C1
InChIInChI=1S/C15H9NO2/c17-11-5-6-14(18)13(9-11)15-12-4-2-1-3-10(12)7-8-16-15/h1-9H
InChIKeyMMJAQPWSSZHVDN-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.33
Rot. Bonds1

About 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione

2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 57157588) has the molecular formula C15H9NO2 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID57157588
Molecular FormulaC15H9NO2
Molecular Weight235.24 g/mol
Exact Mass235.06
IUPAC Name2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2nccc3ccccc23)=C1
InChIInChI=1S/C15H9NO2/c17-11-5-6-14(18)13(9-11)15-12-4-2-1-3-10(12)7-8-16-15/h1-9H
InChIKeyMMJAQPWSSZHVDN-UHFFFAOYSA-N
XLogP2.33
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
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-isoquinolin-1-ylcyclohexa-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-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 57157588) is 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2nccc3ccccc23)=C1.
What is the InChIKey of 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MMJAQPWSSZHVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2/c17-11-5-6-14(18)13(9-11)15-12-4-2-1-3-10(12)7-8-16-15/h1-9H.
What are the key properties of 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione?
2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.24 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57157588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).