3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid

C13H15N3O2 — CID 170485805

IUPAC3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
SMILES[N-]=[N+]=NCCC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C13H15N3O2/c14-16-15-10-4-3-7-11-5-1-2-6-12(11)8-9-13(17)18/h1-3,5-7H,4,8-10H2,(H,17,18)
InChIKeyUWAVDZDKDXKBGF-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.42
Rot. Bonds7

About 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid

3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid (PubChem CID 170485805) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
PubChem CID170485805
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
SMILES[N-]=[N+]=NCCC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C13H15N3O2/c14-16-15-10-4-3-7-11-5-1-2-6-12(11)8-9-13(17)18/h1-3,5-7H,4,8-10H2,(H,17,18)
InChIKeyUWAVDZDKDXKBGF-UHFFFAOYSA-N
XLogP3.42
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid (CID 170485805) is 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid is [N-]=[N+]=NCCC=Cc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid?
The InChIKey is UWAVDZDKDXKBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-16-15-10-4-3-7-11-5-1-2-6-12(11)8-9-13(17)18/h1-3,5-7H,4,8-10H2,(H,17,18).
What are the key properties of 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid?
3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 170485805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).