2,6-diaminophenalen-1-one

C13H10N2O — CID 12586665

IUPAC2,6-diaminophenalen-1-one
SMILESNC1=Cc2ccc(N)c3cccc(c23)C1=O
InChIInChI=1S/C13H10N2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H,14-15H2
InChIKeyWJXJZMYSRQCZRG-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.92
Rot. Bonds

About 2,6-diaminophenalen-1-one

2,6-diaminophenalen-1-one (PubChem CID 12586665) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 2,6-diaminophenalen-1-one.

Molecular Properties

Compound Name2,6-diaminophenalen-1-one
PubChem CID12586665
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name2,6-diaminophenalen-1-one
SMILESNC1=Cc2ccc(N)c3cccc(c23)C1=O
InChIInChI=1S/C13H10N2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H,14-15H2
InChIKeyWJXJZMYSRQCZRG-UHFFFAOYSA-N
XLogP1.92
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diaminophenalen-1-one?
The IUPAC name of 2,6-diaminophenalen-1-one (CID 12586665) is 2,6-diaminophenalen-1-one.
What is the SMILES notation for 2,6-diaminophenalen-1-one?
The canonical SMILES for 2,6-diaminophenalen-1-one is NC1=Cc2ccc(N)c3cccc(c23)C1=O.
What is the InChIKey of 2,6-diaminophenalen-1-one?
The InChIKey is WJXJZMYSRQCZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H,14-15H2.
What are the key properties of 2,6-diaminophenalen-1-one?
2,6-diaminophenalen-1-one has a molecular weight of 210.24 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminophenalen-1-one is sourced from PubChem (CID 12586665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).