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

C10H9Cl7 — CID 91751016

IUPAC(3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(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?/m0/s1
InChIKeyAVTXMUPUFATHLW-DHQGUMAQSA-N
MW377.35 g/mol
LogP5.57
Rot. Bonds2

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

(3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane (PubChem CID 91751016) has the molecular formula C10H9Cl7 and a molecular weight of 377.35 g/mol. Its IUPAC name is (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
PubChem CID91751016
Molecular FormulaC10H9Cl7
Molecular Weight377.35 g/mol
Exact Mass373.85
IUPAC Name(3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane
SMILESCl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(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?/m0/s1
InChIKeyAVTXMUPUFATHLW-DHQGUMAQSA-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 (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane (CID 91751016) is (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane is Cl/C=C1/C2CC([C@H](Cl)C2(Cl)Cl)C1(CCl)C(Cl)Cl.
What is the InChIKey of (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
The InChIKey is AVTXMUPUFATHLW-DHQGUMAQSA-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?/m0/s1.
What are the key properties of (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane?
(3S,6Z)-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 (3S,6Z)-2,2,3-trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 91751016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).