1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H4Cl8O4 — CID 146430823

IUPAC1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Cl8O4/c10-5-1(3(18)19)2(4(20)21)6(11,7(5,12)13)9(16,17)8(5,14)15/h1-2H,(H,18,19)(H,20,21)
InChIKeyLRWINCCGMDRSOX-UHFFFAOYSA-N
MW459.75 g/mol
LogP3.89
Rot. Bonds2

About 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid

1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 146430823) has the molecular formula C9H4Cl8O4 and a molecular weight of 459.75 g/mol. Its IUPAC name is 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID146430823
Molecular FormulaC9H4Cl8O4
Molecular Weight459.75 g/mol
Exact Mass455.76
IUPAC Name1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H4Cl8O4/c10-5-1(3(18)19)2(4(20)21)6(11,7(5,12)13)9(16,17)8(5,14)15/h1-2H,(H,18,19)(H,20,21)
InChIKeyLRWINCCGMDRSOX-UHFFFAOYSA-N
XLogP3.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 171991398
3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 138515793
1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
CID 158703393
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
CID 7302443
2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 122618346
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122615585
(5R)-1,1,2,2-tetrachlorospiro[2.2]pentane-5-carboxylic acid
CID 124833197
(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98545500
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010

Frequently Asked Questions

What is the IUPAC name of 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 146430823) is 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is LRWINCCGMDRSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl8O4/c10-5-1(3(18)19)2(4(20)21)6(11,7(5,12)13)9(16,17)8(5,14)15/h1-2H,(H,18,19)(H,20,21).
What are the key properties of 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 459.75 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 146430823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).