9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C8H7NO4 — CID 143672229

IUPAC9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1NC(=O)C2C3OC(C4OC43)C12
InChIInChI=1S/C8H7NO4/c10-7-1-2(8(11)9-7)4-6-5(13-6)3(1)12-4/h1-6H,(H,9,10,11)
InChIKeyUUQXXXNLTBTUHH-UHFFFAOYSA-N
MW181.15 g/mol
LogP-1.58
Rot. Bonds

About 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 143672229) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID143672229
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1NC(=O)C2C3OC(C4OC43)C12
InChIInChI=1S/C8H7NO4/c10-7-1-2(8(11)9-7)4-6-5(13-6)3(1)12-4/h1-6H,(H,9,10,11)
InChIKeyUUQXXXNLTBTUHH-UHFFFAOYSA-N
XLogP-1.58
TPSA67.93 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 ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

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Related Compounds

4-Aminohexahydro-3h-2,6-epoxyoxireno[2,3-f]isoindole-3,5(4h)-dione
CID 162787568
4-Hydroxyhexahydro-3h-2,6-epoxyoxireno[2,3-f]isoindole-3,5(4h)-dione
CID 162787569
5-Hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702230
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702232
(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746063
Carbanide;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
CID 58843011
(6-Methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) acetate
CID 58843012
4-Butyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 60066210
(6S,7S)-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 60107142
(6R,7S)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
CID 60107189
[(6R,7R)-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
CID 60107201
(3Ar,4r,5s,6r,7r,7ar)-rel-hexahydro-2-methyl-2-methoxy-4,7-epoxy-1,3-benzodioxole-5,6-dicarboximide
CID 69898258

Frequently Asked Questions

What is the IUPAC name of 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 143672229) is 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is O=C1NC(=O)C2C3OC(C4OC43)C12.
What is the InChIKey of 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is UUQXXXNLTBTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7-1-2(8(11)9-7)4-6-5(13-6)3(1)12-4/h1-6H,(H,9,10,11).
What are the key properties of 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 181.15 g/mol, XLogP of -1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 143672229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).