(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione

C13H9NO6 — CID 98160799

IUPAC(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CO[C@@H]2c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C13H9NO6/c15-12-9-6-4-19-11(10(9)13(16)20-12)5-2-1-3-7(8(5)6)14(17)18/h1-3,6,9-11H,4H2/t6-,9-,10+,11-/m1/s1
InChIKeyAEKDKATZWIHCHJ-ZAVXEINISA-N
MW275.22 g/mol
LogP1.08
Rot. Bonds1

About (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione

(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione (PubChem CID 98160799) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione.

Molecular Properties

Compound Name(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione
PubChem CID98160799
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CO[C@@H]2c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C13H9NO6/c15-12-9-6-4-19-11(10(9)13(16)20-12)5-2-1-3-7(8(5)6)14(17)18/h1-3,6,9-11H,4H2/t6-,9-,10+,11-/m1/s1
InChIKeyAEKDKATZWIHCHJ-ZAVXEINISA-N
XLogP1.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione?
The IUPAC name of (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione (CID 98160799) is (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione.
What is the SMILES notation for (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione?
The canonical SMILES for (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione is O=C1OC(=O)[C@H]2[C@H]1[C@@H]1CO[C@@H]2c2cccc([N+](=O)[O-])c21.
What is the InChIKey of (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione?
The InChIKey is AEKDKATZWIHCHJ-ZAVXEINISA-N. The full InChI is InChI=1S/C13H9NO6/c15-12-9-6-4-19-11(10(9)13(16)20-12)5-2-1-3-7(8(5)6)14(17)18/h1-3,6,9-11H,4H2/t6-,9-,10+,11-/m1/s1.
What are the key properties of (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione?
(1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione has a molecular weight of 275.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,13S)-6-nitro-11,14-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5-triene-10,12-dione is sourced from PubChem (CID 98160799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).