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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Related Compounds

(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one
CID 8022545
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478
14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,10,12-hexaen-8-one
CID 10398628
(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one
CID 7057091
2-bromo-4a,9a-dihydroanthracene-9,10-dione
CID 58831227
(4aS,9aS)-10-methyl-4a,9a-dihydroacridin-9-one
CID 825903
2-hydroxyindene-1,3-dione
CID 10219583
2-aminooxyisoindole-1,3-dione
CID 89054763
4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
CID 158641233
13,20-dihydroxypentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),4,6,8,12,14,16,18-octaene-3,10-dione
CID 628965
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
(1S,3R,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 98085181

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).