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

C13H8Cl7NO3 — CID 99947850

IUPAC(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(Cl)=C/CON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C13H8Cl7NO3/c1-4(14)2-3-24-21-9(22)5-6(10(21)23)12(18)8(16)7(15)11(5,17)13(12,19)20/h2,5-6H,3H2,1H3/b4-2-/t5-,6-,11+,12+/m0/s1
InChIKeyWHYSOFNAFFTHLZ-ANLCXXPPSA-N
MW474.38 g/mol
LogP4.51
Rot. Bonds3

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

(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99947850) has the molecular formula C13H8Cl7NO3 and a molecular weight of 474.38 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99947850
Molecular FormulaC13H8Cl7NO3
Molecular Weight474.38 g/mol
Exact Mass470.83
IUPAC Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(Cl)=C/CON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C13H8Cl7NO3/c1-4(14)2-3-24-21-9(22)5-6(10(21)23)12(18)8(16)7(15)11(5,17)13(12,19)20/h2,5-6H,3H2,1H3/b4-2-/t5-,6-,11+,12+/m0/s1
InChIKeyWHYSOFNAFFTHLZ-ANLCXXPPSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99947855
(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 125029450
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99949024
1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78789632
2-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 99726517
[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-chlorobenzoate
CID 98538165
[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 99947876
[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate
CID 98512171
(1R,2S,6S,7R)-4-acetyl-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100819182
(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98511968
(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100911203
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99947850) is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C/C(Cl)=C/CON1C(=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,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WHYSOFNAFFTHLZ-ANLCXXPPSA-N. The full InChI is InChI=1S/C13H8Cl7NO3/c1-4(14)2-3-24-21-9(22)5-6(10(21)23)12(18)8(16)7(15)11(5,17)13(12,19)20/h2,5-6H,3H2,1H3/b4-2-/t5-,6-,11+,12+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 474.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).