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

C17H14Cl2N2O2 — CID 98068781

IUPAC(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H14Cl2N2O2/c18-12-6-5-11(13(19)7-12)8-20-21-16(22)14-9-1-2-10(4-3-9)15(14)17(21)23/h1-2,5-10,14-15H,3-4H2/b20-8-/t9-,10-,14-,15+/m0/s1
InChIKeyIMGRXSFQDPMUBV-XTOGYYLYSA-N
MW349.22 g/mol
LogP3.52
Rot. Bonds2

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

(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98068781) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98068781
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H14Cl2N2O2/c18-12-6-5-11(13(19)7-12)8-20-21-16(22)14-9-1-2-10(4-3-9)15(14)17(21)23/h1-2,5-10,14-15H,3-4H2/b20-8-/t9-,10-,14-,15+/m0/s1
InChIKeyIMGRXSFQDPMUBV-XTOGYYLYSA-N
XLogP3.52
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98068781) is (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is IMGRXSFQDPMUBV-XTOGYYLYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c18-12-6-5-11(13(19)7-12)8-20-21-16(22)14-9-1-2-10(4-3-9)15(14)17(21)23/h1-2,5-10,14-15H,3-4H2/b20-8-/t9-,10-,14-,15+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 349.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98068781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).