(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene

C8H7Cl5 — CID 98565005

IUPAC(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
SMILESClC[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C8H7Cl5/c9-2-4-1-7(12)3-8(4,13)6(11)5(7)10/h4H,1-3H2/t4-,7+,8+/m1/s1
InChIKeyLWNVUYSWBCUYQZ-WDZBIPAOSA-N
MW280.41 g/mol
LogP4.29
Rot. Bonds1

About (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene

(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 98565005) has the molecular formula C8H7Cl5 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID98565005
Molecular FormulaC8H7Cl5
Molecular Weight280.41 g/mol
Exact Mass277.90
IUPAC Name(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
SMILESClC[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C8H7Cl5/c9-2-4-1-7(12)3-8(4,13)6(11)5(7)10/h4H,1-3H2/t4-,7+,8+/m1/s1
InChIKeyLWNVUYSWBCUYQZ-WDZBIPAOSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.29
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,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene (CID 98565005) is (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene is ClC[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl.
What is the InChIKey of (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is LWNVUYSWBCUYQZ-WDZBIPAOSA-N. The full InChI is InChI=1S/C8H7Cl5/c9-2-4-1-7(12)3-8(4,13)6(11)5(7)10/h4H,1-3H2/t4-,7+,8+/m1/s1.
What are the key properties of (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 280.41 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-1,2,3,4-tetrachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 98565005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).