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

C7H3Cl7 — CID 21117279

IUPAC(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@H](Cl)C[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C7H3Cl7/c8-2-1-5(11)3(9)4(10)6(2,12)7(5,13)14/h2H,1H2/t2-,5+,6-/m1/s1
InChIKeyFCMVPUGRXPEIQX-LOHQWYEISA-N
MW335.27 g/mol
LogP4.83
Rot. Bonds

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

(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene (PubChem CID 21117279) has the molecular formula C7H3Cl7 and a molecular weight of 335.27 g/mol. Its IUPAC name is (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
PubChem CID21117279
Molecular FormulaC7H3Cl7
Molecular Weight335.27 g/mol
Exact Mass331.81
IUPAC Name(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@]2(Cl)[C@H](Cl)C[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C7H3Cl7/c8-2-1-5(11)3(9)4(10)6(2,12)7(5,13)14/h2H,1H2/t2-,5+,6-/m1/s1
InChIKeyFCMVPUGRXPEIQX-LOHQWYEISA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.83
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 (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene (CID 21117279) is (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene is ClC1=C(Cl)[C@]2(Cl)[C@H](Cl)C[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene?
The InChIKey is FCMVPUGRXPEIQX-LOHQWYEISA-N. The full InChI is InChI=1S/C7H3Cl7/c8-2-1-5(11)3(9)4(10)6(2,12)7(5,13)14/h2H,1H2/t2-,5+,6-/m1/s1.
What are the key properties of (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene?
(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene has a molecular weight of 335.27 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 21117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).