ethyl 2-cyano-2-fluoren-9-ylideneacetate

C18H13NO2 — CID 623801

IUPACethyl 2-cyano-2-fluoren-9-ylideneacetate
SMILESCCOC(=O)C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H13NO2/c1-2-21-18(20)16(11-19)17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,2H2,1H3
InChIKeyBROYGLVZDTZJAQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.56
Rot. Bonds2

About ethyl 2-cyano-2-fluoren-9-ylideneacetate

ethyl 2-cyano-2-fluoren-9-ylideneacetate (PubChem CID 623801) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-fluoren-9-ylideneacetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-fluoren-9-ylideneacetate
PubChem CID623801
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-cyano-2-fluoren-9-ylideneacetate
SMILESCCOC(=O)C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H13NO2/c1-2-21-18(20)16(11-19)17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,2H2,1H3
InChIKeyBROYGLVZDTZJAQ-UHFFFAOYSA-N
XLogP3.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-fluoren-9-ylideneacetate?
The IUPAC name of ethyl 2-cyano-2-fluoren-9-ylideneacetate (CID 623801) is ethyl 2-cyano-2-fluoren-9-ylideneacetate.
What is the SMILES notation for ethyl 2-cyano-2-fluoren-9-ylideneacetate?
The canonical SMILES for ethyl 2-cyano-2-fluoren-9-ylideneacetate is CCOC(=O)C(C#N)=C1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 2-cyano-2-fluoren-9-ylideneacetate?
The InChIKey is BROYGLVZDTZJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-2-21-18(20)16(11-19)17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-fluoren-9-ylideneacetate?
ethyl 2-cyano-2-fluoren-9-ylideneacetate has a molecular weight of 275.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-fluoren-9-ylideneacetate is sourced from PubChem (CID 623801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).