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

C16H8Cl7NO2 — CID 6576926

IUPAC(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C16H8Cl7NO2/c1-5-2-3-6(17)4-7(5)24-12(25)8-9(13(24)26)15(21)11(19)10(18)14(8,20)16(15,22)23/h2-4,8-9H,1H3/t8-,9+,14-,15-/m1/s1
InChIKeyMVESEIINECNYSB-WUEYEGCSSA-N
MW494.42 g/mol
LogP5.60
Rot. Bonds1

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

(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6576926) has the molecular formula C16H8Cl7NO2 and a molecular weight of 494.42 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6576926
Molecular FormulaC16H8Cl7NO2
Molecular Weight494.42 g/mol
Exact Mass490.84
IUPAC Name(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C16H8Cl7NO2/c1-5-2-3-6(17)4-7(5)24-12(25)8-9(13(24)26)15(21)11(19)10(18)14(8,20)16(15,22)23/h2-4,8-9H,1H3/t8-,9+,14-,15-/m1/s1
InChIKeyMVESEIINECNYSB-WUEYEGCSSA-N
XLogP5.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6594857
(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
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
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 4582880
(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
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99950994
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
(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
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98204395
1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5049596
(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99734623

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6576926) is (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MVESEIINECNYSB-WUEYEGCSSA-N. The full InChI is InChI=1S/C16H8Cl7NO2/c1-5-2-3-6(17)4-7(5)24-12(25)8-9(13(24)26)15(21)11(19)10(18)14(8,20)16(15,22)23/h2-4,8-9H,1H3/t8-,9+,14-,15-/m1/s1.
What are the key properties of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 494.42 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).