5-fluoro-3-isocyanato-1,2-dimethylindole

C11H9FN2O — CID 83916312

IUPAC5-fluoro-3-isocyanato-1,2-dimethylindole
SMILESCc1c(N=C=O)c2cc(F)ccc2n1C
InChIInChI=1S/C11H9FN2O/c1-7-11(13-6-15)9-5-8(12)3-4-10(9)14(7)2/h3-5H,1-2H3
InChIKeyHLUCGPTWKVHDCY-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.59
Rot. Bonds1

About 5-fluoro-3-isocyanato-1,2-dimethylindole

5-fluoro-3-isocyanato-1,2-dimethylindole (PubChem CID 83916312) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is 5-fluoro-3-isocyanato-1,2-dimethylindole.

Molecular Properties

Compound Name5-fluoro-3-isocyanato-1,2-dimethylindole
PubChem CID83916312
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name5-fluoro-3-isocyanato-1,2-dimethylindole
SMILESCc1c(N=C=O)c2cc(F)ccc2n1C
InChIInChI=1S/C11H9FN2O/c1-7-11(13-6-15)9-5-8(12)3-4-10(9)14(7)2/h3-5H,1-2H3
InChIKeyHLUCGPTWKVHDCY-UHFFFAOYSA-N
XLogP2.59
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.59
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-3-isocyanato-1,2-dimethylindole?
The IUPAC name of 5-fluoro-3-isocyanato-1,2-dimethylindole (CID 83916312) is 5-fluoro-3-isocyanato-1,2-dimethylindole.
What is the SMILES notation for 5-fluoro-3-isocyanato-1,2-dimethylindole?
The canonical SMILES for 5-fluoro-3-isocyanato-1,2-dimethylindole is Cc1c(N=C=O)c2cc(F)ccc2n1C.
What is the InChIKey of 5-fluoro-3-isocyanato-1,2-dimethylindole?
The InChIKey is HLUCGPTWKVHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O/c1-7-11(13-6-15)9-5-8(12)3-4-10(9)14(7)2/h3-5H,1-2H3.
What are the key properties of 5-fluoro-3-isocyanato-1,2-dimethylindole?
5-fluoro-3-isocyanato-1,2-dimethylindole has a molecular weight of 204.20 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-isocyanato-1,2-dimethylindole is sourced from PubChem (CID 83916312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).