1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene

C13H8Cl6 — CID 71317214

IUPAC1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)C2(Cl)C(c3ccccc3)CC1(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
InChIKeyMLGHNAMZGTYPPT-UHFFFAOYSA-N
MW376.93 g/mol
LogP6.01
Rot. Bonds1

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

1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene (PubChem CID 71317214) has the molecular formula C13H8Cl6 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
PubChem CID71317214
Molecular FormulaC13H8Cl6
Molecular Weight376.93 g/mol
Exact Mass373.88
IUPAC Name1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)C2(Cl)C(c3ccccc3)CC1(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
InChIKeyMLGHNAMZGTYPPT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene (CID 71317214) is 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene is ClC1=C(Cl)C2(Cl)C(c3ccccc3)CC1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
The InChIKey is MLGHNAMZGTYPPT-UHFFFAOYSA-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.
What are the key properties of 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene?
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 1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 71317214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).