[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride

C6H12ClNO2 — CID 134827807

IUPAC[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride
SMILESC[NH+](C)C/C=C/C(=O)O.[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
InChIKeyUUHNQHFOIVLAQX-BJILWQEISA-N
MW165.62 g/mol
LogP-4.22
Rot. Bonds3

About [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride

[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride (PubChem CID 134827807) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride
PubChem CID134827807
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride
SMILESC[NH+](C)C/C=C/C(=O)O.[Cl-]
InChIInChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
InChIKeyUUHNQHFOIVLAQX-BJILWQEISA-N
XLogP-4.22
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 5-4.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride?
The IUPAC name of [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride (CID 134827807) is [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride.
What is the SMILES notation for [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride?
The canonical SMILES for [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride is C[NH+](C)C/C=C/C(=O)O.[Cl-].
What is the InChIKey of [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride?
The InChIKey is UUHNQHFOIVLAQX-BJILWQEISA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;.
What are the key properties of [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride?
[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride has a molecular weight of 165.62 g/mol, XLogP of -4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride is sourced from PubChem (CID 134827807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).