(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid

C7H8Cl2O2 — CID 98533360

IUPAC(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)C1[C@@H]2C[C@@H]1[C@@H](Cl)[C@H]2Cl
InChIInChI=1S/C7H8Cl2O2/c8-5-2-1-3(6(5)9)4(2)7(10)11/h2-6H,1H2,(H,10,11)/t2-,3-,4?,5-,6+/m0/s1
InChIKeyMFMXUIWLKSJDHV-CWWYDYSWSA-N
MW195.04 g/mol
LogP1.55
Rot. Bonds1

About (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid

(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 98533360) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID98533360
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)C1[C@@H]2C[C@@H]1[C@@H](Cl)[C@H]2Cl
InChIInChI=1S/C7H8Cl2O2/c8-5-2-1-3(6(5)9)4(2)7(10)11/h2-6H,1H2,(H,10,11)/t2-,3-,4?,5-,6+/m0/s1
InChIKeyMFMXUIWLKSJDHV-CWWYDYSWSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid (CID 98533360) is (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid is O=C(O)C1[C@@H]2C[C@@H]1[C@@H](Cl)[C@H]2Cl.
What is the InChIKey of (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is MFMXUIWLKSJDHV-CWWYDYSWSA-N. The full InChI is InChI=1S/C7H8Cl2O2/c8-5-2-1-3(6(5)9)4(2)7(10)11/h2-6H,1H2,(H,10,11)/t2-,3-,4?,5-,6+/m0/s1.
What are the key properties of (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid?
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 195.04 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 98533360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).