2-but-3-enyl-5-fluoroisoindole-1,3-dione

C12H10FNO2 — CID 71862882

IUPAC2-but-3-enyl-5-fluoroisoindole-1,3-dione
SMILESC=CCCN1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C12H10FNO2/c1-2-3-6-14-11(15)9-5-4-8(13)7-10(9)12(14)16/h2,4-5,7H,1,3,6H2
InChIKeyYCTZPEOJTMPNIA-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.00
Rot. Bonds3

About 2-but-3-enyl-5-fluoroisoindole-1,3-dione

2-but-3-enyl-5-fluoroisoindole-1,3-dione (PubChem CID 71862882) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-but-3-enyl-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-but-3-enyl-5-fluoroisoindole-1,3-dione
PubChem CID71862882
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name2-but-3-enyl-5-fluoroisoindole-1,3-dione
SMILESC=CCCN1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C12H10FNO2/c1-2-3-6-14-11(15)9-5-4-8(13)7-10(9)12(14)16/h2,4-5,7H,1,3,6H2
InChIKeyYCTZPEOJTMPNIA-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-but-3-enyl-5-fluoroisoindole-1,3-dione (CID 71862882) is 2-but-3-enyl-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-but-3-enyl-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-but-3-enyl-5-fluoroisoindole-1,3-dione is C=CCCN1C(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of 2-but-3-enyl-5-fluoroisoindole-1,3-dione?
The InChIKey is YCTZPEOJTMPNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-2-3-6-14-11(15)9-5-4-8(13)7-10(9)12(14)16/h2,4-5,7H,1,3,6H2.
What are the key properties of 2-but-3-enyl-5-fluoroisoindole-1,3-dione?
2-but-3-enyl-5-fluoroisoindole-1,3-dione has a molecular weight of 219.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 71862882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).