1,8-dihydroxy-4-nitroxanthen-9-one

C13H7NO6 — CID 5326637

IUPAC1,8-dihydroxy-4-nitroxanthen-9-one
SMILESO=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12
InChIInChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChIKeyZOHCDJRFYXKEQW-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.27
Rot. Bonds1

About 1,8-dihydroxy-4-nitroxanthen-9-one

1,8-dihydroxy-4-nitroxanthen-9-one (PubChem CID 5326637) has the molecular formula C13H7NO6 and a molecular weight of 273.20 g/mol. Its IUPAC name is 1,8-dihydroxy-4-nitroxanthen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-4-nitroxanthen-9-one
PubChem CID5326637
Molecular FormulaC13H7NO6
Molecular Weight273.20 g/mol
Exact Mass273.03
IUPAC Name1,8-dihydroxy-4-nitroxanthen-9-one
SMILESO=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12
InChIInChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChIKeyZOHCDJRFYXKEQW-UHFFFAOYSA-N
XLogP2.27
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-6-nitrodibenzofuran
CID 142427337
8-bromo-4-nitronaphthalen-1-ol
CID 10516017
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
1,3,8-trihydroxy-5-sulfanylxanthen-9-one
CID 141458514
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
3-diazonio-5-hydroxy-4-oxochromen-2-olate
CID 19692139
1,2,5-trihydroxyxanthen-9-one
CID 10060362
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 14746005
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one
CID 143778281

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4-nitroxanthen-9-one?
The IUPAC name of 1,8-dihydroxy-4-nitroxanthen-9-one (CID 5326637) is 1,8-dihydroxy-4-nitroxanthen-9-one.
What is the SMILES notation for 1,8-dihydroxy-4-nitroxanthen-9-one?
The canonical SMILES for 1,8-dihydroxy-4-nitroxanthen-9-one is O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12.
What is the InChIKey of 1,8-dihydroxy-4-nitroxanthen-9-one?
The InChIKey is ZOHCDJRFYXKEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H.
What are the key properties of 1,8-dihydroxy-4-nitroxanthen-9-one?
1,8-dihydroxy-4-nitroxanthen-9-one has a molecular weight of 273.20 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4-nitroxanthen-9-one is sourced from PubChem (CID 5326637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).