2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile

C12H10FNO2 — CID 173328715

IUPAC2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile
SMILESCCOC=C(C=O)c1ccc(F)cc1C#N
InChIInChI=1S/C12H10FNO2/c1-2-16-8-10(7-15)12-4-3-11(13)5-9(12)6-14/h3-5,7-8H,2H2,1H3
InChIKeyJAHVDFUGHRFCGG-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.27
Rot. Bonds4

About 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile

2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile (PubChem CID 173328715) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile
PubChem CID173328715
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile
SMILESCCOC=C(C=O)c1ccc(F)cc1C#N
InChIInChI=1S/C12H10FNO2/c1-2-16-8-10(7-15)12-4-3-11(13)5-9(12)6-14/h3-5,7-8H,2H2,1H3
InChIKeyJAHVDFUGHRFCGG-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile (CID 173328715) is 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile is CCOC=C(C=O)c1ccc(F)cc1C#N.
What is the InChIKey of 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile?
The InChIKey is JAHVDFUGHRFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-2-16-8-10(7-15)12-4-3-11(13)5-9(12)6-14/h3-5,7-8H,2H2,1H3.
What are the key properties of 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile?
2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile has a molecular weight of 219.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 173328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).