8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C12H5NO6 — CID 14746005

IUPAC8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc([N+](=O)[O-])c(O)c3cccc1c23
InChIInChI=1S/C12H5NO6/c14-10-5-2-1-3-6-9(5)7(4-8(10)13(17)18)12(16)19-11(6)15/h1-4,14H
InChIKeyCFIBSUGMQQSVHS-UHFFFAOYSA-N
MW259.17 g/mol
LogP1.76
Rot. Bonds1

About 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 14746005) has the molecular formula C12H5NO6 and a molecular weight of 259.17 g/mol. Its IUPAC name is 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID14746005
Molecular FormulaC12H5NO6
Molecular Weight259.17 g/mol
Exact Mass259.01
IUPAC Name8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cc([N+](=O)[O-])c(O)c3cccc1c23
InChIInChI=1S/C12H5NO6/c14-10-5-2-1-3-6-9(5)7(4-8(10)13(17)18)12(16)19-11(6)15/h1-4,14H
InChIKeyCFIBSUGMQQSVHS-UHFFFAOYSA-N
XLogP1.76
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 54531348
4-nitro-2-benzofuran-1,3-dione
CID 21631
8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 164906713
4-bromo-2-nitronaphthalen-1-ol
CID 11572534
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
5-hydroxy-3,7-bis(2-nitrophenyl)pyrano[3,2-g]chromene-4,6-dione
CID 127050398
7,8-dichloro-10-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 54574111
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
3-nitrobenzo[b]phenalen-7-one
CID 2825690
1,5,9-trinitrotriphenylene
CID 86227277
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 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) is 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is O=C1OC(=O)c2cc([N+](=O)[O-])c(O)c3cccc1c23.
What is the InChIKey of 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is CFIBSUGMQQSVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5NO6/c14-10-5-2-1-3-6-9(5)7(4-8(10)13(17)18)12(16)19-11(6)15/h1-4,14H.
What are the key properties of 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 259.17 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 14746005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).