2-(2-azido-3-fluoropropyl)isoindole-1,3-dione

C11H9FN4O2 — CID 59667460

IUPAC2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
SMILES[N-]=[N+]=NC(CF)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9FN4O2/c12-5-7(14-15-13)6-16-10(17)8-3-1-2-4-9(8)11(16)18/h1-4,7H,5-6H2
InChIKeyPFKHKKMMBXSFPA-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.93
Rot. Bonds4

About 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione

2-(2-azido-3-fluoropropyl)isoindole-1,3-dione (PubChem CID 59667460) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
PubChem CID59667460
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
SMILES[N-]=[N+]=NC(CF)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9FN4O2/c12-5-7(14-15-13)6-16-10(17)8-3-1-2-4-9(8)11(16)18/h1-4,7H,5-6H2
InChIKeyPFKHKKMMBXSFPA-UHFFFAOYSA-N
XLogP1.93
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.93
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-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
CID 154714868
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-(azidomethyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypropyl]isoindole-1,3-dione
CID 10549993
2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
CID 10757704
2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572
[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide
CID 86275138
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421

Frequently Asked Questions

What is the IUPAC name of 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione (CID 59667460) is 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione is [N-]=[N+]=NC(CF)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione?
The InChIKey is PFKHKKMMBXSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2/c12-5-7(14-15-13)6-16-10(17)8-3-1-2-4-9(8)11(16)18/h1-4,7H,5-6H2.
What are the key properties of 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione?
2-(2-azido-3-fluoropropyl)isoindole-1,3-dione has a molecular weight of 248.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-3-fluoropropyl)isoindole-1,3-dione is sourced from PubChem (CID 59667460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).