(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C9H4Cl6O4 — CID 171991398

IUPAC(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/t1-,2?,7-,8-/m1/s1
InChIKeyDJKGDNKYTKCJKD-HFQSSUPYSA-N
MW388.85 g/mol
LogP3.23
Rot. Bonds2

About (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 171991398) has the molecular formula C9H4Cl6O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID171991398
Molecular FormulaC9H4Cl6O4
Molecular Weight388.85 g/mol
Exact Mass385.82
IUPAC Name(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/t1-,2?,7-,8-/m1/s1
InChIKeyDJKGDNKYTKCJKD-HFQSSUPYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 171991398) is (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is O=C(O)C1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is DJKGDNKYTKCJKD-HFQSSUPYSA-N. The full InChI is InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/t1-,2?,7-,8-/m1/s1.
What are the key properties of (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 388.85 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 171991398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).