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

C15H6Cl6N2O4 — CID 4038457

IUPAC1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(Cl)C(Cl)=C(Cl)C2(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)5-1-3-6(4-2-5)23(26)27/h1-4,7-8H
InChIKeyODVRZVCAYOWQQD-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.55
Rot. Bonds2

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

1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4038457) has the molecular formula C15H6Cl6N2O4 and a molecular weight of 490.94 g/mol. Its IUPAC name is 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4038457
Molecular FormulaC15H6Cl6N2O4
Molecular Weight490.94 g/mol
Exact Mass487.85
IUPAC Name1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(Cl)C(Cl)=C(Cl)C2(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)5-1-3-6(4-2-5)23(26)27/h1-4,7-8H
InChIKeyODVRZVCAYOWQQD-UHFFFAOYSA-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

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
(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
(1S,2R,6S,7S)-4-(4-bromophenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527760
(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)-1,7,8,9,10,10-hexachloro-4-(4-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527750
(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
(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
(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
(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
N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 99725619
(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

Frequently Asked Questions

What is the IUPAC name of 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 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) is 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C(C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ODVRZVCAYOWQQD-UHFFFAOYSA-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)5-1-3-6(4-2-5)23(26)27/h1-4,7-8H.
What are the key properties of 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7,8,9,10,10-hexachloro-4-(4-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 1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4038457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).