cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid

C5H6Cl2O2 — CID 67897289

IUPACcis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid
SMILESC[C@H]1[C@H](C(=O)O)C1(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m0/s1
InChIKeyKYEXTFOKFCIHFX-STHAYSLISA-N
MW169.01 g/mol
LogP1.51
Rot. Bonds1

About cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid (PubChem CID 67897289) has the molecular formula C5H6Cl2O2 and a molecular weight of 169.01 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid
PubChem CID67897289
Molecular FormulaC5H6Cl2O2
Molecular Weight169.01 g/mol
Exact Mass167.97
IUPAC Namecis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid
SMILESC[C@H]1[C@H](C(=O)O)C1(Cl)Cl
InChIInChI=1S/C5H6Cl2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m0/s1
InChIKeyKYEXTFOKFCIHFX-STHAYSLISA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 51.51
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 cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid (CID 67897289) is cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid is C[C@H]1[C@H](C(=O)O)C1(Cl)Cl.
What is the InChIKey of cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid?
The InChIKey is KYEXTFOKFCIHFX-STHAYSLISA-N. The full InChI is InChI=1S/C5H6Cl2O2/c1-2-3(4(8)9)5(2,6)7/h2-3H,1H3,(H,8,9)/t2-,3+/m0/s1.
What are the key properties of cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid has a molecular weight of 169.01 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dichloro-3-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).