(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H13Cl2NO2 — CID 98120846

IUPAC(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H13Cl2NO2/c17-10-5-6-12(11(18)7-10)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2/t8-,9-,13-,14-/m0/s1
InChIKeyWHRHSPJKHGPVCS-WBRVRECLSA-N
MW322.19 g/mol
LogP3.69
Rot. Bonds1

About (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98120846) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98120846
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H13Cl2NO2/c17-10-5-6-12(11(18)7-10)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2/t8-,9-,13-,14-/m0/s1
InChIKeyWHRHSPJKHGPVCS-WBRVRECLSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98120846) is (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WHRHSPJKHGPVCS-WBRVRECLSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-10-5-6-12(11(18)7-10)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2/t8-,9-,13-,14-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 322.19 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98120846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).