(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid

C9H10Cl2O2 — CID 71374552

IUPAC(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C=C(Cl)Cl)C12CCC2
InChIInChI=1S/C9H10Cl2O2/c10-6(11)4-5-7(8(12)13)9(5)2-1-3-9/h4-5,7H,1-3H2,(H,12,13)/t5-,7-/m1/s1
InChIKeyLCUODVVBQXIFLP-IYSWYEEDSA-N
MW221.08 g/mol
LogP2.81
Rot. Bonds2

About (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid

(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid (PubChem CID 71374552) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid
PubChem CID71374552
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](C=C(Cl)Cl)C12CCC2
InChIInChI=1S/C9H10Cl2O2/c10-6(11)4-5-7(8(12)13)9(5)2-1-3-9/h4-5,7H,1-3H2,(H,12,13)/t5-,7-/m1/s1
InChIKeyLCUODVVBQXIFLP-IYSWYEEDSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 170844573
CID 170844573
3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid
CID 12594032
methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate
CID 118643024
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54466422
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
1-phenylspiro[2.4]heptane-2-carboxylic acid
CID 83486210
cis-(1R,3S)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817243
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid (CID 71374552) is (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid is O=C(O)[C@H]1[C@@H](C=C(Cl)Cl)C12CCC2.
What is the InChIKey of (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid?
The InChIKey is LCUODVVBQXIFLP-IYSWYEEDSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c10-6(11)4-5-7(8(12)13)9(5)2-1-3-9/h4-5,7H,1-3H2,(H,12,13)/t5-,7-/m1/s1.
What are the key properties of (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid?
(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid has a molecular weight of 221.08 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 71374552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).