5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile

C11H7FN2O — CID 116532627

IUPAC5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(N=C=O)CCc2cc(F)ccc21
InChIInChI=1S/C11H7FN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2
InChIKeyQYPOLCFKRXULDU-UHFFFAOYSA-N
MW202.19 g/mol
LogP1.83
Rot. Bonds1

About 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile

5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile (PubChem CID 116532627) has the molecular formula C11H7FN2O and a molecular weight of 202.19 g/mol. Its IUPAC name is 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile
PubChem CID116532627
Molecular FormulaC11H7FN2O
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC Name5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(N=C=O)CCc2cc(F)ccc21
InChIInChI=1S/C11H7FN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2
InChIKeyQYPOLCFKRXULDU-UHFFFAOYSA-N
XLogP1.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile (CID 116532627) is 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile is N#CC1(N=C=O)CCc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
The InChIKey is QYPOLCFKRXULDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O/c12-9-1-2-10-8(5-9)3-4-11(10,6-13)14-7-15/h1-2,5H,3-4H2.
What are the key properties of 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile?
5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile has a molecular weight of 202.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-isocyanato-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 116532627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).