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

C15H5Cl7N2O4 — CID 5049596

IUPAC1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H5Cl7N2O4/c16-5-2-1-4(24(27)28)3-6(5)23-11(25)7-8(12(23)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-3,7-8H
InChIKeyYXIPCEKMQLVIJU-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.20
Rot. Bonds2

About 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

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 (PubChem CID 5049596) has the molecular formula C15H5Cl7N2O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5049596
Molecular FormulaC15H5Cl7N2O4
Molecular Weight525.39 g/mol
Exact Mass521.81
IUPAC Name1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H5Cl7N2O4/c16-5-2-1-4(24(27)28)3-6(5)23-11(25)7-8(12(23)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-3,7-8H
InChIKeyYXIPCEKMQLVIJU-UHFFFAOYSA-N
XLogP5.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.20
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-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4038457
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152
(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
(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,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
(1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99695147
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
(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
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555493
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C(C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is YXIPCEKMQLVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl7N2O4/c16-5-2-1-4(24(27)28)3-6(5)23-11(25)7-8(12(23)26)14(20)10(18)9(17)13(7,19)15(14,21)22/h1-3,7-8H.
What are the key properties of 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?
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 has a molecular weight of 525.39 g/mol, XLogP of 5.20, 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-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5049596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).