1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride

C9H4Cl10O4 — CID 88735478

IUPAC1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1(Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)(C2(Cl)Cl)C1(Cl)C(=O)O
InChIInChI=1S/C9H2Cl8O4.2ClH/c10-1-2(11)6(13)8(15,4(20)21)7(14,3(18)19)5(1,12)9(6,16)17;;/h(H,18,19)(H,20,21);2*1H
InChIKeyPKCUWIQDUOCILZ-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.80
Rot. Bonds2

About 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride

1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride (PubChem CID 88735478) has the molecular formula C9H4Cl10O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride
PubChem CID88735478
Molecular FormulaC9H4Cl10O4
Molecular Weight530.66 g/mol
Exact Mass525.70
IUPAC Name1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1(Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)(C2(Cl)Cl)C1(Cl)C(=O)O
InChIInChI=1S/C9H2Cl8O4.2ClH/c10-1-2(11)6(13)8(15,4(20)21)7(14,3(18)19)5(1,12)9(6,16)17;;/h(H,18,19)(H,20,21);2*1H
InChIKeyPKCUWIQDUOCILZ-UHFFFAOYSA-N
XLogP4.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.80
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 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride?
The IUPAC name of 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride (CID 88735478) is 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride?
The canonical SMILES for 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1(Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)(C2(Cl)Cl)C1(Cl)C(=O)O.
What is the InChIKey of 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride?
The InChIKey is PKCUWIQDUOCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl8O4.2ClH/c10-1-2(11)6(13)8(15,4(20)21)7(14,3(18)19)5(1,12)9(6,16)17;;/h(H,18,19)(H,20,21);2*1H.
What are the key properties of 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride?
1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride has a molecular weight of 530.66 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 88735478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).