(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane

C10H9Cl7 — CID 6442265

IUPAC(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1\[C@H]2C[C@H]([C@@H](Cl)C2(Cl)Cl)[C@]1(CCl)C(Cl)Cl
InChIInChI=1S/C10H9Cl7/c11-2-6-4-1-5(7(13)10(4,16)17)9(6,3-12)8(14)15/h2,4-5,7-8H,1,3H2/b6-2+/t4-,5-,7-,9+/m1/s1
InChIKeyAVTXMUPUFATHLW-NIOSIVRCSA-N
MW377.35 g/mol
LogP5.57
Rot. Bonds2

About (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane

(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane (PubChem CID 6442265) has the molecular formula C10H9Cl7 and a molecular weight of 377.35 g/mol. Its IUPAC name is (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
PubChem CID6442265
Molecular FormulaC10H9Cl7
Molecular Weight377.35 g/mol
Exact Mass373.85
IUPAC Name(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1\[C@H]2C[C@H]([C@@H](Cl)C2(Cl)Cl)[C@]1(CCl)C(Cl)Cl
InChIInChI=1S/C10H9Cl7/c11-2-6-4-1-5(7(13)10(4,16)17)9(6,3-12)8(14)15/h2,4-5,7-8H,1,3H2/b6-2+/t4-,5-,7-,9+/m1/s1
InChIKeyAVTXMUPUFATHLW-NIOSIVRCSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 55.57
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 (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane (CID 6442265) is (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane is Cl/C=C1\[C@H]2C[C@H]([C@@H](Cl)C2(Cl)Cl)[C@]1(CCl)C(Cl)Cl.
What is the InChIKey of (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The InChIKey is AVTXMUPUFATHLW-NIOSIVRCSA-N. The full InChI is InChI=1S/C10H9Cl7/c11-2-6-4-1-5(7(13)10(4,16)17)9(6,3-12)8(14)15/h2,4-5,7-8H,1,3H2/b6-2+/t4-,5-,7-,9+/m1/s1.
What are the key properties of (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane has a molecular weight of 377.35 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 6442265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).