3-oxobenzo[j]phenalene-1,2-dicarbonitrile

C19H8N2O — CID 71724669

IUPAC3-oxobenzo[j]phenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2c3ccccc3cc3cccc(c23)C1=O
InChIInChI=1S/C19H8N2O/c20-9-15-16(10-21)19(22)14-7-3-5-12-8-11-4-1-2-6-13(11)18(15)17(12)14/h1-8H
InChIKeyXJVWDHNSRRRIMF-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.99
Rot. Bonds

About 3-oxobenzo[j]phenalene-1,2-dicarbonitrile

3-oxobenzo[j]phenalene-1,2-dicarbonitrile (PubChem CID 71724669) has the molecular formula C19H8N2O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-oxobenzo[j]phenalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-oxobenzo[j]phenalene-1,2-dicarbonitrile
PubChem CID71724669
Molecular FormulaC19H8N2O
Molecular Weight280.29 g/mol
Exact Mass280.06
IUPAC Name3-oxobenzo[j]phenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2c3ccccc3cc3cccc(c23)C1=O
InChIInChI=1S/C19H8N2O/c20-9-15-16(10-21)19(22)14-7-3-5-12-8-11-4-1-2-6-13(11)18(15)17(12)14/h1-8H
InChIKeyXJVWDHNSRRRIMF-UHFFFAOYSA-N
XLogP3.99
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-oxobenzo[j]phenalene-1,2-dicarbonitrile 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-oxobenzo[j]phenalene-1,2-dicarbonitrile?
The IUPAC name of 3-oxobenzo[j]phenalene-1,2-dicarbonitrile (CID 71724669) is 3-oxobenzo[j]phenalene-1,2-dicarbonitrile.
What is the SMILES notation for 3-oxobenzo[j]phenalene-1,2-dicarbonitrile?
The canonical SMILES for 3-oxobenzo[j]phenalene-1,2-dicarbonitrile is N#CC1=C(C#N)c2c3ccccc3cc3cccc(c23)C1=O.
What is the InChIKey of 3-oxobenzo[j]phenalene-1,2-dicarbonitrile?
The InChIKey is XJVWDHNSRRRIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8N2O/c20-9-15-16(10-21)19(22)14-7-3-5-12-8-11-4-1-2-6-13(11)18(15)17(12)14/h1-8H.
What are the key properties of 3-oxobenzo[j]phenalene-1,2-dicarbonitrile?
3-oxobenzo[j]phenalene-1,2-dicarbonitrile has a molecular weight of 280.29 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobenzo[j]phenalene-1,2-dicarbonitrile is sourced from PubChem (CID 71724669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).