(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one

C14H8Cl7NO2 — CID 134932984

IUPAC(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one
SMILESO=C1C(Cl)=C(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C12[C@]3(Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H8Cl7NO2/c15-5-6(16)11(19)7(17)8(18)13(20)12(11,9(5)23)14(13,21)10(24)22-3-1-2-4-22/h1-4H2/t11-,12?,13-,14+/m0/s1
InChIKeySZGIRIRZBFXVRA-FUDCBSFHSA-N
MW470.39 g/mol
LogP4.52
Rot. Bonds1

About (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one

(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one (PubChem CID 134932984) has the molecular formula C14H8Cl7NO2 and a molecular weight of 470.39 g/mol. Its IUPAC name is (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one.

Molecular Properties

Compound Name(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one
PubChem CID134932984
Molecular FormulaC14H8Cl7NO2
Molecular Weight470.39 g/mol
Exact Mass466.84
IUPAC Name(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one
SMILESO=C1C(Cl)=C(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C12[C@]3(Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H8Cl7NO2/c15-5-6(16)11(19)7(17)8(18)13(20)12(11,9(5)23)14(13,21)10(24)22-3-1-2-4-22/h1-4H2/t11-,12?,13-,14+/m0/s1
InChIKeySZGIRIRZBFXVRA-FUDCBSFHSA-N
XLogP4.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one?
The IUPAC name of (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one (CID 134932984) is (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one.
What is the SMILES notation for (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one?
The canonical SMILES for (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one is O=C1C(Cl)=C(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C12[C@]3(Cl)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one?
The InChIKey is SZGIRIRZBFXVRA-FUDCBSFHSA-N. The full InChI is InChI=1S/C14H8Cl7NO2/c15-5-6(16)11(19)7(17)8(18)13(20)12(11,9(5)23)14(13,21)10(24)22-3-1-2-4-22/h1-4H2/t11-,12?,13-,14+/m0/s1.
What are the key properties of (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one?
(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one has a molecular weight of 470.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one is sourced from PubChem (CID 134932984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).