(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile

C15H13FN2O2 — CID 162624127

IUPAC(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile
SMILESN#C/C(F)=C\CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13FN2O2/c16-11(10-17)6-2-1-5-9-18-14(19)12-7-3-4-8-13(12)15(18)20/h3-4,6-8H,1-2,5,9H2/b11-6+
InChIKeyJSGJROBVDWXOQJ-IZZDOVSWSA-N
MW272.28 g/mol
LogP2.83
Rot. Bonds5

About (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile

(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile (PubChem CID 162624127) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile.

Molecular Properties

Compound Name(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile
PubChem CID162624127
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile
SMILESN#C/C(F)=C\CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13FN2O2/c16-11(10-17)6-2-1-5-9-18-14(19)12-7-3-4-8-13(12)15(18)20/h3-4,6-8H,1-2,5,9H2/b11-6+
InChIKeyJSGJROBVDWXOQJ-IZZDOVSWSA-N
XLogP2.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile?
The IUPAC name of (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile (CID 162624127) is (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile.
What is the SMILES notation for (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile?
The canonical SMILES for (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile is N#C/C(F)=C\CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile?
The InChIKey is JSGJROBVDWXOQJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-11(10-17)6-2-1-5-9-18-14(19)12-7-3-4-8-13(12)15(18)20/h3-4,6-8H,1-2,5,9H2/b11-6+.
What are the key properties of (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile?
(E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile has a molecular weight of 272.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1,3-dioxoisoindol-2-yl)-2-fluorohept-2-enenitrile is sourced from PubChem (CID 162624127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).