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

C13H13NO2 — CID 10846344

IUPACethyl 2-isocyano-1,3-dihydroindene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2ccccc2C1
InChIInChI=1S/C13H13NO2/c1-3-16-12(15)13(14-2)8-10-6-4-5-7-11(10)9-13/h4-7H,3,8-9H2,1H3
InChIKeyYSWSDWABJYDSGQ-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.01
Rot. Bonds2

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

ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate (PubChem CID 10846344) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-isocyano-1,3-dihydroindene-2-carboxylate
PubChem CID10846344
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 2-isocyano-1,3-dihydroindene-2-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)Cc2ccccc2C1
InChIInChI=1S/C13H13NO2/c1-3-16-12(15)13(14-2)8-10-6-4-5-7-11(10)9-13/h4-7H,3,8-9H2,1H3
InChIKeyYSWSDWABJYDSGQ-UHFFFAOYSA-N
XLogP2.01
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate (CID 10846344) is ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate is [C-]#[N+]C1(C(=O)OCC)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate?
The InChIKey is YSWSDWABJYDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-12(15)13(14-2)8-10-6-4-5-7-11(10)9-13/h4-7H,3,8-9H2,1H3.
What are the key properties of ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate?
ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 10846344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).