(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C10H9NO4 — CID 101467383

IUPAC(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C10H9NO4/c1-11-8(12)6-4-2-3-5(15-10(4)14)7(6)9(11)13/h2-7H,1H3/t4-,5+,6+,7-/m1/s1
InChIKeyBNVDAUAPERNTRV-JRTVQGFMSA-N
MW207.18 g/mol
LogP-0.67
Rot. Bonds

About (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 101467383) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID101467383
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C10H9NO4/c1-11-8(12)6-4-2-3-5(15-10(4)14)7(6)9(11)13/h2-7H,1H3/t4-,5+,6+,7-/m1/s1
InChIKeyBNVDAUAPERNTRV-JRTVQGFMSA-N
XLogP-0.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
[(3aR,4S,7aR)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 60015713
Butyl 2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylate
CID 249926
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1S,2R,6R,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10959828
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
(1S,2S,6S,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 23246566
1,11-Dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 74027904
(2-Ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate
CID 101012158
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101051178
(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
CID 101124330
(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467384

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 101467383) is (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1.
What is the InChIKey of (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is BNVDAUAPERNTRV-JRTVQGFMSA-N. The full InChI is InChI=1S/C10H9NO4/c1-11-8(12)6-4-2-3-5(15-10(4)14)7(6)9(11)13/h2-7H,1H3/t4-,5+,6+,7-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 207.18 g/mol, XLogP of -0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 101467383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).