3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid

C8H13Cl2NO2 — CID 79172772

IUPAC3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(Cl)=CCl)C(=O)O
InChIInChI=1S/C8H13Cl2NO2/c1-6(8(12)13)4-11(2)5-7(10)3-9/h3,6H,4-5H2,1-2H3,(H,12,13)
InChIKeyOCRHFAJFJRXWDE-UHFFFAOYSA-N
MW226.10 g/mol
LogP1.96
Rot. Bonds5

About 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid

3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 79172772) has the molecular formula C8H13Cl2NO2 and a molecular weight of 226.10 g/mol. Its IUPAC name is 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid
PubChem CID79172772
Molecular FormulaC8H13Cl2NO2
Molecular Weight226.10 g/mol
Exact Mass225.03
IUPAC Name3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)CC(Cl)=CCl)C(=O)O
InChIInChI=1S/C8H13Cl2NO2/c1-6(8(12)13)4-11(2)5-7(10)3-9/h3,6H,4-5H2,1-2H3,(H,12,13)
InChIKeyOCRHFAJFJRXWDE-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid (CID 79172772) is 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)CC(Cl)=CCl)C(=O)O.
What is the InChIKey of 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is OCRHFAJFJRXWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO2/c1-6(8(12)13)4-11(2)5-7(10)3-9/h3,6H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid?
3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 226.10 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloroprop-2-enyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79172772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).