3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid

C7H12ClNO2 — CID 60988316

IUPAC3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid
SMILESC=C(Cl)CN(C)CCC(=O)O
InChIInChI=1S/C7H12ClNO2/c1-6(8)5-9(2)4-3-7(10)11/h1,3-5H2,2H3,(H,10,11)
InChIKeyNSARFAOVRJOJRW-UHFFFAOYSA-N
MW177.63 g/mol
LogP1.15
Rot. Bonds5

About 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid

3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid (PubChem CID 60988316) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid
PubChem CID60988316
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid
SMILESC=C(Cl)CN(C)CCC(=O)O
InChIInChI=1S/C7H12ClNO2/c1-6(8)5-9(2)4-3-7(10)11/h1,3-5H2,2H3,(H,10,11)
InChIKeyNSARFAOVRJOJRW-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid (CID 60988316) is 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid is C=C(Cl)CN(C)CCC(=O)O.
What is the InChIKey of 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid?
The InChIKey is NSARFAOVRJOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-6(8)5-9(2)4-3-7(10)11/h1,3-5H2,2H3,(H,10,11).
What are the key properties of 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid?
3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid has a molecular weight of 177.63 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloroprop-2-enyl(methyl)amino]propanoic acid is sourced from PubChem (CID 60988316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).