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

C11H10FNO — CID 115018429

IUPAC5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene
SMILESCC1(N=C=O)CCc2ccc(F)cc21
InChIInChI=1S/C11H10FNO/c1-11(13-7-14)5-4-8-2-3-9(12)6-10(8)11/h2-3,6H,4-5H2,1H3
InChIKeyKSZFZBFXNJEYGY-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.32
Rot. Bonds1

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

5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene (PubChem CID 115018429) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene.

Molecular Properties

Compound Name5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene
PubChem CID115018429
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene
SMILESCC1(N=C=O)CCc2ccc(F)cc21
InChIInChI=1S/C11H10FNO/c1-11(13-7-14)5-4-8-2-3-9(12)6-10(8)11/h2-3,6H,4-5H2,1H3
InChIKeyKSZFZBFXNJEYGY-UHFFFAOYSA-N
XLogP2.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-isocyanato-3-methyl-1,2-dihydroindene?
The IUPAC name of 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene (CID 115018429) is 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene.
What is the SMILES notation for 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene?
The canonical SMILES for 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene is CC1(N=C=O)CCc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene?
The InChIKey is KSZFZBFXNJEYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-11(13-7-14)5-4-8-2-3-9(12)6-10(8)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene?
5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene has a molecular weight of 191.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-isocyanato-3-methyl-1,2-dihydroindene is sourced from PubChem (CID 115018429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).