2-(5-azido-4-fluoropentyl)isoindole-1,3-dione

C13H13FN4O2 — CID 154714868

IUPAC2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
SMILES[N-]=[N+]=NCC(F)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13FN4O2/c14-9(8-16-17-15)4-3-7-18-12(19)10-5-1-2-6-11(10)13(18)20/h1-2,5-6,9H,3-4,7-8H2
InChIKeyNGXRDIITURCJAE-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.71
Rot. Bonds6

About 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione

2-(5-azido-4-fluoropentyl)isoindole-1,3-dione (PubChem CID 154714868) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
PubChem CID154714868
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
SMILES[N-]=[N+]=NCC(F)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13FN4O2/c14-9(8-16-17-15)4-3-7-18-12(19)10-5-1-2-6-11(10)13(18)20/h1-2,5-6,9H,3-4,7-8H2
InChIKeyNGXRDIITURCJAE-UHFFFAOYSA-N
XLogP2.71
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
1-(3-azidopropyl)indole-2,3-dione
CID 71540686
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995

Frequently Asked Questions

What is the IUPAC name of 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione (CID 154714868) is 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione is [N-]=[N+]=NCC(F)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione?
The InChIKey is NGXRDIITURCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-9(8-16-17-15)4-3-7-18-12(19)10-5-1-2-6-11(10)13(18)20/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione?
2-(5-azido-4-fluoropentyl)isoindole-1,3-dione has a molecular weight of 276.27 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azido-4-fluoropentyl)isoindole-1,3-dione is sourced from PubChem (CID 154714868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).