(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane

C10H8Cl8 — CID 91751015

IUPAC(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C10H8Cl8/c11-2-5-3-1-4(6(12)10(3,17)18)9(5,7(13)14)8(15)16/h2-4,6-8H,1H2/b5-2-/t3?,4?,6-/m0/s1
InChIKeyHIUJWLIHFYIYJC-LKXLYEBFSA-N
MW411.80 g/mol
LogP6.13
Rot. Bonds2

About (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane

(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane (PubChem CID 91751015) has the molecular formula C10H8Cl8 and a molecular weight of 411.80 g/mol. Its IUPAC name is (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane
PubChem CID91751015
Molecular FormulaC10H8Cl8
Molecular Weight411.80 g/mol
Exact Mass407.81
IUPAC Name(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C10H8Cl8/c11-2-5-3-1-4(6(12)10(3,17)18)9(5,7(13)14)8(15)16/h2-4,6-8H,1H2/b5-2-/t3?,4?,6-/m0/s1
InChIKeyHIUJWLIHFYIYJC-LKXLYEBFSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.80
LogP ≤ 56.13
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 (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane (CID 91751015) is (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane is Cl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane?
The InChIKey is HIUJWLIHFYIYJC-LKXLYEBFSA-N. The full InChI is InChI=1S/C10H8Cl8/c11-2-5-3-1-4(6(12)10(3,17)18)9(5,7(13)14)8(15)16/h2-4,6-8H,1H2/b5-2-/t3?,4?,6-/m0/s1.
What are the key properties of (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane?
(3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane has a molecular weight of 411.80 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichloromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 91751015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).