(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

C13H10ClNO4 — CID 98076874

IUPAC(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C13H10ClNO4/c14-7-3-1-6(2-4-7)10-9-11(16)13-17-5-8(18-13)12(9)19-15-10/h1-4,8-9,12-13H,5H2/t8-,9-,12+,13+/m0/s1
InChIKeyBWOGNRRIYDTYOH-RBJBARPLSA-N
MW279.68 g/mol
LogP1.38
Rot. Bonds1

About (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (PubChem CID 98076874) has the molecular formula C13H10ClNO4 and a molecular weight of 279.68 g/mol. Its IUPAC name is (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.

Molecular Properties

Compound Name(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
PubChem CID98076874
Molecular FormulaC13H10ClNO4
Molecular Weight279.68 g/mol
Exact Mass279.03
IUPAC Name(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESO=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C13H10ClNO4/c14-7-3-1-6(2-4-7)10-9-11(16)13-17-5-8(18-13)12(9)19-15-10/h1-4,8-9,12-13H,5H2/t8-,9-,12+,13+/m0/s1
InChIKeyBWOGNRRIYDTYOH-RBJBARPLSA-N
XLogP1.38
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The IUPAC name of (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (CID 98076874) is (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.
What is the SMILES notation for (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The canonical SMILES for (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is O=C1[C@@H]2OC[C@H](O2)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]12.
What is the InChIKey of (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The InChIKey is BWOGNRRIYDTYOH-RBJBARPLSA-N. The full InChI is InChI=1S/C13H10ClNO4/c14-7-3-1-6(2-4-7)10-9-11(16)13-17-5-8(18-13)12(9)19-15-10/h1-4,8-9,12-13H,5H2/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
(1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one has a molecular weight of 279.68 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is sourced from PubChem (CID 98076874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).