2,2-dichloroacetic acid;quinoline

C11H9Cl2NO2 — CID 173189076

IUPAC2,2-dichloroacetic acid;quinoline
SMILESO=C(O)C(Cl)Cl.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C2H2Cl2O2/c1-2-6-9-8(4-1)5-3-7-10-9;3-1(4)2(5)6/h1-7H;1H,(H,5,6)
InChIKeyZCQLULPFJZGOCC-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.11
Rot. Bonds1

About 2,2-dichloroacetic acid;quinoline

2,2-dichloroacetic acid;quinoline (PubChem CID 173189076) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;quinoline.

Molecular Properties

Compound Name2,2-dichloroacetic acid;quinoline
PubChem CID173189076
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name2,2-dichloroacetic acid;quinoline
SMILESO=C(O)C(Cl)Cl.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C2H2Cl2O2/c1-2-6-9-8(4-1)5-3-7-10-9;3-1(4)2(5)6/h1-7H;1H,(H,5,6)
InChIKeyZCQLULPFJZGOCC-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;quinoline
CID 23206844
CID 174778702
CID 174778702
acetic acid;quinoline
CID 67159702
1,1-dichloroethane;quinoline
CID 174696538
quinoline
CID 76974643
CID 160566295
CID 160566295
quinoline;silver
CID 88761492
osmium(2+);quinoline
CID 158407120
CID 175273158
CID 175273158
hydron;quinoline
CID 131854096
platinum(2+);quinoline
CID 50910245
CID 159709187
CID 159709187

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;quinoline?
The IUPAC name of 2,2-dichloroacetic acid;quinoline (CID 173189076) is 2,2-dichloroacetic acid;quinoline.
What is the SMILES notation for 2,2-dichloroacetic acid;quinoline?
The canonical SMILES for 2,2-dichloroacetic acid;quinoline is O=C(O)C(Cl)Cl.c1ccc2ncccc2c1.
What is the InChIKey of 2,2-dichloroacetic acid;quinoline?
The InChIKey is ZCQLULPFJZGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C2H2Cl2O2/c1-2-6-9-8(4-1)5-3-7-10-9;3-1(4)2(5)6/h1-7H;1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid;quinoline?
2,2-dichloroacetic acid;quinoline has a molecular weight of 258.10 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;quinoline is sourced from PubChem (CID 173189076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).