ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate

C13H12FNO2 — CID 59314347

IUPACethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2ccc(F)cc2C1
InChIInChI=1S/C13H12FNO2/c1-3-17-12(16)13(15-2)7-9-4-5-11(14)6-10(9)8-13/h4-6H,3,7-8H2,1H3
InChIKeyQUMQMDICQVBCDY-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.15
Rot. Bonds2

About ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate

ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate (PubChem CID 59314347) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate
PubChem CID59314347
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2ccc(F)cc2C1
InChIInChI=1S/C13H12FNO2/c1-3-17-12(16)13(15-2)7-9-4-5-11(14)6-10(9)8-13/h4-6H,3,7-8H2,1H3
InChIKeyQUMQMDICQVBCDY-UHFFFAOYSA-N
XLogP2.15
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate (CID 59314347) is ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate is [C-]#[N+]C1(C(=O)OCC)Cc2ccc(F)cc2C1.
What is the InChIKey of ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate?
The InChIKey is QUMQMDICQVBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-3-17-12(16)13(15-2)7-9-4-5-11(14)6-10(9)8-13/h4-6H,3,7-8H2,1H3.
What are the key properties of ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate?
ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-isocyano-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 59314347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).