1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid

C13H15FN4O2 — CID 83067176

IUPAC1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILES[N-]=[N+]=NCCCNC1(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C13H15FN4O2/c14-11-4-1-3-10-9(11)5-6-13(10,12(19)20)16-7-2-8-17-18-15/h1,3-4,16H,2,5-8H2,(H,19,20)
InChIKeyVNZBYXWGMSBLLP-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.34
Rot. Bonds6

About 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid

1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid (PubChem CID 83067176) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid
PubChem CID83067176
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILES[N-]=[N+]=NCCCNC1(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C13H15FN4O2/c14-11-4-1-3-10-9(11)5-6-13(10,12(19)20)16-7-2-8-17-18-15/h1,3-4,16H,2,5-8H2,(H,19,20)
InChIKeyVNZBYXWGMSBLLP-UHFFFAOYSA-N
XLogP2.34
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid (CID 83067176) is 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid is [N-]=[N+]=NCCCNC1(C(=O)O)CCc2c(F)cccc21.
What is the InChIKey of 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is VNZBYXWGMSBLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-11-4-1-3-10-9(11)5-6-13(10,12(19)20)16-7-2-8-17-18-15/h1,3-4,16H,2,5-8H2,(H,19,20).
What are the key properties of 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid?
1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-4-fluoro-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 83067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).