(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H9Cl6NO3 — CID 87490857

IUPAC(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(N2C(=O)C3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C16H9Cl6NO3/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9?,14+,15-/m1/s1
InChIKeyZBYJZCKAAWONOE-NJPROVEZSA-N
MW475.97 g/mol
LogP4.65
Rot. Bonds2

About (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 87490857) has the molecular formula C16H9Cl6NO3 and a molecular weight of 475.97 g/mol. Its IUPAC name is (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID87490857
Molecular FormulaC16H9Cl6NO3
Molecular Weight475.97 g/mol
Exact Mass472.87
IUPAC Name(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(N2C(=O)C3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C16H9Cl6NO3/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9?,14+,15-/m1/s1
InChIKeyZBYJZCKAAWONOE-NJPROVEZSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98549174
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951002
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951004
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
2-(3-methoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2887808
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99727206
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 87490857) is (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cccc(N2C(=O)C3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1.
What is the InChIKey of (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZBYJZCKAAWONOE-NJPROVEZSA-N. The full InChI is InChI=1S/C16H9Cl6NO3/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9?,14+,15-/m1/s1.
What are the key properties of (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 475.97 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 87490857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).