1-aminooxy-4a,9a-dihydroanthracene-9,10-dione

C14H11NO3 — CID 163860417

IUPAC1-aminooxy-4a,9a-dihydroanthracene-9,10-dione
SMILESNOC1=CC=CC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H11NO3/c15-18-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,10,12H,15H2
InChIKeyPCACOSIODCJJJA-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.64
Rot. Bonds1

About 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione

1-aminooxy-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 163860417) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name1-aminooxy-4a,9a-dihydroanthracene-9,10-dione
PubChem CID163860417
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name1-aminooxy-4a,9a-dihydroanthracene-9,10-dione
SMILESNOC1=CC=CC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H11NO3/c15-18-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,10,12H,15H2
InChIKeyPCACOSIODCJJJA-UHFFFAOYSA-N
XLogP1.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione (CID 163860417) is 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione is NOC1=CC=CC2C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is PCACOSIODCJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c15-18-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,10,12H,15H2.
What are the key properties of 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione?
1-aminooxy-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 241.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxy-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 163860417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).