(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione

C8H7NO4 — CID 11805363

IUPAC(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
SMILESO=C1N[C@H]2[C@@H](C(=O)O1)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C8H7NO4/c10-7-5-3-1-2-4(12-3)6(5)9-8(11)13-7/h1-6H,(H,9,11)/t3-,4+,5-,6+/m0/s1
InChIKeyLVZMCWCHHXWCBQ-BGPJRJDNSA-N
MW181.15 g/mol
LogP-0.43
Rot. Bonds

About (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione

(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione (PubChem CID 11805363) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
PubChem CID11805363
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
SMILESO=C1N[C@H]2[C@@H](C(=O)O1)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C8H7NO4/c10-7-5-3-1-2-4(12-3)6(5)9-8(11)13-7/h1-6H,(H,9,11)/t3-,4+,5-,6+/m0/s1
InChIKeyLVZMCWCHHXWCBQ-BGPJRJDNSA-N
XLogP-0.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The IUPAC name of (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione (CID 11805363) is (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione is O=C1N[C@H]2[C@@H](C(=O)O1)[C@@H]1C=C[C@H]2O1.
What is the InChIKey of (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The InChIKey is LVZMCWCHHXWCBQ-BGPJRJDNSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7-5-3-1-2-4(12-3)6(5)9-8(11)13-7/h1-6H,(H,9,11)/t3-,4+,5-,6+/m0/s1.
What are the key properties of (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
(1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione has a molecular weight of 181.15 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-5,11-dioxa-3-azatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione is sourced from PubChem (CID 11805363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).