1-amino-2-(phenyliminomethyl)anthracene-9,10-dione

C21H14N2O2 — CID 2847378

IUPAC1-amino-2-(phenyliminomethyl)anthracene-9,10-dione
SMILESNc1c(/C=N/c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O2/c22-19-13(12-23-14-6-2-1-3-7-14)10-11-17-18(19)21(25)16-9-5-4-8-15(16)20(17)24/h1-12H,22H2/b23-12+
InChIKeyXKHYBYCPDSPUIG-FSJBWODESA-N
MW326.36 g/mol
LogP3.79
Rot. Bonds2

About 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione

1-amino-2-(phenyliminomethyl)anthracene-9,10-dione (PubChem CID 2847378) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-(phenyliminomethyl)anthracene-9,10-dione
PubChem CID2847378
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name1-amino-2-(phenyliminomethyl)anthracene-9,10-dione
SMILESNc1c(/C=N/c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O2/c22-19-13(12-23-14-6-2-1-3-7-14)10-11-17-18(19)21(25)16-9-5-4-8-15(16)20(17)24/h1-12H,22H2/b23-12+
InChIKeyXKHYBYCPDSPUIG-FSJBWODESA-N
XLogP3.79
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione (CID 2847378) is 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione is Nc1c(/C=N/c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione?
The InChIKey is XKHYBYCPDSPUIG-FSJBWODESA-N. The full InChI is InChI=1S/C21H14N2O2/c22-19-13(12-23-14-6-2-1-3-7-14)10-11-17-18(19)21(25)16-9-5-4-8-15(16)20(17)24/h1-12H,22H2/b23-12+.
What are the key properties of 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione?
1-amino-2-(phenyliminomethyl)anthracene-9,10-dione has a molecular weight of 326.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(phenyliminomethyl)anthracene-9,10-dione is sourced from PubChem (CID 2847378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).