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

C15H6Cl6N2O4 — CID 98120090

IUPAC(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H6Cl6N2O4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(24)22(12(8)25)5-3-1-2-4-6(5)23(26)27/h1-4,7-8H/t7-,8-,13+,14+/m1/s1
InChIKeyQKCDBPJBTQIQFW-WTVOAAGRSA-N
MW490.94 g/mol
LogP4.55
Rot. Bonds2

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

(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98120090) has the molecular formula C15H6Cl6N2O4 and a molecular weight of 490.94 g/mol. Its IUPAC name is (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98120090
Molecular FormulaC15H6Cl6N2O4
Molecular Weight490.94 g/mol
Exact Mass487.85
IUPAC Name(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H6Cl6N2O4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(24)22(12(8)25)5-3-1-2-4-6(5)23(26)27/h1-4,7-8H/t7-,8-,13+,14+/m1/s1
InChIKeyQKCDBPJBTQIQFW-WTVOAAGRSA-N
XLogP4.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
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)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
(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
1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4038457
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98545425
(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
(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
CID 98156488
(1S,2S,6S,7S)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98048120
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190
(15S,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919523
(15R,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919521

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98120090) is (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QKCDBPJBTQIQFW-WTVOAAGRSA-N. The full InChI is InChI=1S/C15H6Cl6N2O4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(24)22(12(8)25)5-3-1-2-4-6(5)23(26)27/h1-4,7-8H/t7-,8-,13+,14+/m1/s1.
What are the key properties of (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 490.94 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98120090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).