1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane

C10H8Cl8 — CID 54217382

IUPAC1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane
SMILESClC=C1C2CCC(Cl)(C2)C1(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl8/c11-4-6-5-1-2-7(12,3-5)8(6,9(13,14)15)10(16,17)18/h4-5H,1-3H2
InChIKeyQADZYXORHWFKGC-UHFFFAOYSA-N
MW411.80 g/mol
LogP6.63
Rot. Bonds

About 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane

1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane (PubChem CID 54217382) has the molecular formula C10H8Cl8 and a molecular weight of 411.80 g/mol. Its IUPAC name is 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane
PubChem CID54217382
Molecular FormulaC10H8Cl8
Molecular Weight411.80 g/mol
Exact Mass407.81
IUPAC Name1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane
SMILESClC=C1C2CCC(Cl)(C2)C1(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl8/c11-4-6-5-1-2-7(12,3-5)8(6,9(13,14)15)10(16,17)18/h4-5H,1-3H2
InChIKeyQADZYXORHWFKGC-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.80
LogP ≤ 56.63
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 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane (CID 54217382) is 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane is ClC=C1C2CCC(Cl)(C2)C1(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane?
The InChIKey is QADZYXORHWFKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl8/c11-4-6-5-1-2-7(12,3-5)8(6,9(13,14)15)10(16,17)18/h4-5H,1-3H2.
What are the key properties of 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane?
1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane has a molecular weight of 411.80 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethylidene)-2,2-bis(trichloromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 54217382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).