(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene

C13H8Cl6 — CID 15833145

IUPAC(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@H](c3ccccc3)C[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H8Cl6/c14-9-10(15)12(17)8(7-4-2-1-3-5-7)6-11(9,16)13(12,18)19/h1-5,8H,6H2/t8-,11-,12+/m0/s1
InChIKeyMLGHNAMZGTYPPT-KPXOXKRLSA-N
MW376.93 g/mol
LogP6.01
Rot. Bonds1

About (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene (PubChem CID 15833145) has the molecular formula C13H8Cl6 and a molecular weight of 376.93 g/mol. Its IUPAC name is (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
PubChem CID15833145
Molecular FormulaC13H8Cl6
Molecular Weight376.93 g/mol
Exact Mass373.88
IUPAC Name(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@H](c3ccccc3)C[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H8Cl6/c14-9-10(15)12(17)8(7-4-2-1-3-5-7)6-11(9,16)13(12,18)19/h1-5,8H,6H2/t8-,11-,12+/m0/s1
InChIKeyMLGHNAMZGTYPPT-KPXOXKRLSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
CID 71317214
(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
CID 21117279
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
CID 95858554
(1R,4S,5R)-5-(4-bromophenyl)-1,2,4,7,7-pentachloro-3-methoxybicyclo[2.2.1]hept-2-ene
CID 11744524
1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 134996065
(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
CID 10319819
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 6432407
(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 98512498
1-chloro-4-(1,2-diphenylcyclopropyl)benzene
CID 166440166
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid
CID 54477452
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene (CID 15833145) is (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene is ClC1=C(Cl)[C@]2(Cl)[C@H](c3ccccc3)C[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The InChIKey is MLGHNAMZGTYPPT-KPXOXKRLSA-N. The full InChI is InChI=1S/C13H8Cl6/c14-9-10(15)12(17)8(7-4-2-1-3-5-7)6-11(9,16)13(12,18)19/h1-5,8H,6H2/t8-,11-,12+/m0/s1.
What are the key properties of (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene has a molecular weight of 376.93 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 15833145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).