2-chloro-3-deuterio-2-methylpropanoic acid

C4H7ClO2 — CID 151150511

IUPAC2-chloro-3-deuterio-2-methylpropanoic acid
SMILES[2H]CC(C)(Cl)C(=O)O
InChIInChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/i1D
InChIKeyMYCXCBCDXVFXNE-MICDWDOJSA-N
MW123.56 g/mol
LogP1.09
Rot. Bonds2

About 2-chloro-3-deuterio-2-methylpropanoic acid

2-chloro-3-deuterio-2-methylpropanoic acid (PubChem CID 151150511) has the molecular formula C4H7ClO2 and a molecular weight of 123.56 g/mol. Its IUPAC name is 2-chloro-3-deuterio-2-methylpropanoic acid.

Molecular Properties

Compound Name2-chloro-3-deuterio-2-methylpropanoic acid
PubChem CID151150511
Molecular FormulaC4H7ClO2
Molecular Weight123.56 g/mol
Exact Mass123.02
IUPAC Name2-chloro-3-deuterio-2-methylpropanoic acid
SMILES[2H]CC(C)(Cl)C(=O)O
InChIInChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/i1D
InChIKeyMYCXCBCDXVFXNE-MICDWDOJSA-N
XLogP1.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.56
LogP ≤ 51.09
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 2-chloro-3-deuterio-2-methylpropanoic acid?
The IUPAC name of 2-chloro-3-deuterio-2-methylpropanoic acid (CID 151150511) is 2-chloro-3-deuterio-2-methylpropanoic acid.
What is the SMILES notation for 2-chloro-3-deuterio-2-methylpropanoic acid?
The canonical SMILES for 2-chloro-3-deuterio-2-methylpropanoic acid is [2H]CC(C)(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-deuterio-2-methylpropanoic acid?
The InChIKey is MYCXCBCDXVFXNE-MICDWDOJSA-N. The full InChI is InChI=1S/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)/i1D.
What are the key properties of 2-chloro-3-deuterio-2-methylpropanoic acid?
2-chloro-3-deuterio-2-methylpropanoic acid has a molecular weight of 123.56 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-deuterio-2-methylpropanoic acid is sourced from PubChem (CID 151150511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).