(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid

C6H8Cl2O2 — CID 139535592

IUPAC(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC1(CCl)CCl
InChIInChI=1S/C6H8Cl2O2/c7-2-6(3-8)1-4(6)5(9)10/h4H,1-3H2,(H,9,10)/t4-/m1/s1
InChIKeyXTTUAMNKBKQEOU-SCSAIBSYSA-N
MW183.03 g/mol
LogP1.55
Rot. Bonds3

About (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid

(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid (PubChem CID 139535592) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid
PubChem CID139535592
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Name(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC1(CCl)CCl
InChIInChI=1S/C6H8Cl2O2/c7-2-6(3-8)1-4(6)5(9)10/h4H,1-3H2,(H,9,10)/t4-/m1/s1
InChIKeyXTTUAMNKBKQEOU-SCSAIBSYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
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)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid (CID 139535592) is (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1CC1(CCl)CCl.
What is the InChIKey of (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is XTTUAMNKBKQEOU-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c7-2-6(3-8)1-4(6)5(9)10/h4H,1-3H2,(H,9,10)/t4-/m1/s1.
What are the key properties of (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid?
(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 183.03 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139535592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).