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

C12H11Cl4NO3 — CID 98511968

IUPAC(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl
InChIInChI=1S/C12H11Cl4NO3/c1-2-3-20-17-9(18)5-6(10(17)19)12(16)4-11(5,15)7(13)8(12)14/h5-6H,2-4H2,1H3/t5-,6+,11-,12-/m1/s1
InChIKeyYIRYCPGMTQPMOF-ZTABQDSOSA-N
MW359.04 g/mol
LogP2.99
Rot. Bonds3

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

(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98511968) has the molecular formula C12H11Cl4NO3 and a molecular weight of 359.04 g/mol. Its IUPAC name is (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98511968
Molecular FormulaC12H11Cl4NO3
Molecular Weight359.04 g/mol
Exact Mass356.95
IUPAC Name(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl
InChIInChI=1S/C12H11Cl4NO3/c1-2-3-20-17-9(18)5-6(10(17)19)12(16)4-11(5,15)7(13)8(12)14/h5-6H,2-4H2,1H3/t5-,6+,11-,12-/m1/s1
InChIKeyYIRYCPGMTQPMOF-ZTABQDSOSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.04
LogP ≤ 52.99
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,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99947929
(1R,2S,3S,6S,7S,8S,9R,13S)-3,4,5,6-tetrachloro-11-propoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947972
(1S,2S,3S,6S,7S,8S,9R,13R)-11-butoxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947990
(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124924527
(1R,2S,3R,6R,7R,8S,9R,13S)-11-butoxy-3,4,5,6,15,15-hexachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 6594409
3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 3599457
(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947921
(1R,2R,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124722005
(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 146027901
(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124919552
(1S,2S,3S,6S,7R,8R,9S,13R)-3,4,5,6-tetrachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124756569
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (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) is (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl.
What is the InChIKey of (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YIRYCPGMTQPMOF-ZTABQDSOSA-N. The full InChI is InChI=1S/C12H11Cl4NO3/c1-2-3-20-17-9(18)5-6(10(17)19)12(16)4-11(5,15)7(13)8(12)14/h5-6H,2-4H2,1H3/t5-,6+,11-,12-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 359.04 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98511968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).