6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile

C16H11FN2O2 — CID 67678947

IUPAC6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(F)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7,13-14H,9H2
InChIKeyRZWXFDMIZRSSFN-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.26
Rot. Bonds2

About 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile

6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile (PubChem CID 67678947) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile
PubChem CID67678947
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(F)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7,13-14H,9H2
InChIKeyRZWXFDMIZRSSFN-UHFFFAOYSA-N
XLogP2.26
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile (CID 67678947) is 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CC(F)C1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is RZWXFDMIZRSSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-14-7-3-4-10(8-18)13(14)9-19-15(20)11-5-1-2-6-12(11)16(19)21/h1-7,13-14H,9H2.
What are the key properties of 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile?
6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluorocyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 67678947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).