bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H10Cl8O4 — CID 98103846

IUPACbis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCCCl)[C@@H]1[C@@H](C(=O)OCCCl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H10Cl8O4/c14-1-3-24-9(22)5-6(10(23)25-4-2-15)12(19)8(17)7(16)11(5,18)13(12,20)21/h5-6H,1-4H2/t5-,6-,11-,12-/m0/s1
InChIKeyNBCFJWKXFMPJRU-WXTZSCEWSA-N
MW513.84 g/mol
LogP4.63
Rot. Bonds6

About bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 98103846) has the molecular formula C13H10Cl8O4 and a molecular weight of 513.84 g/mol. Its IUPAC name is bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID98103846
Molecular FormulaC13H10Cl8O4
Molecular Weight513.84 g/mol
Exact Mass509.81
IUPAC Namebis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCCCl)[C@@H]1[C@@H](C(=O)OCCCl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H10Cl8O4/c14-1-3-24-9(22)5-6(10(23)25-4-2-15)12(19)8(17)7(16)11(5,18)13(12,20)21/h5-6H,1-4H2/t5-,6-,11-,12-/m0/s1
InChIKeyNBCFJWKXFMPJRU-WXTZSCEWSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.84
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 98103846) is bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OCCCl)[C@@H]1[C@@H](C(=O)OCCCl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is NBCFJWKXFMPJRU-WXTZSCEWSA-N. The full InChI is InChI=1S/C13H10Cl8O4/c14-1-3-24-9(22)5-6(10(23)25-4-2-15)12(19)8(17)7(16)11(5,18)13(12,20)21/h5-6H,1-4H2/t5-,6-,11-,12-/m0/s1.
What are the key properties of bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 513.84 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (1S,2S,3S,4S)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 98103846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).