4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile

C17H10FNO2 — CID 175140481

IUPAC4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)=C2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C17H10FNO2/c18-15(11-7-5-10(9-19)6-8-11)14-16(20)12-3-1-2-4-13(12)17(14)21/h1-8,16,20H
InChIKeyIJHCZDMJFUKLJX-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.17
Rot. Bonds1

About 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile

4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile (PubChem CID 175140481) has the molecular formula C17H10FNO2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
PubChem CID175140481
Molecular FormulaC17H10FNO2
Molecular Weight279.27 g/mol
Exact Mass279.07
IUPAC Name4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)=C2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C17H10FNO2/c18-15(11-7-5-10(9-19)6-8-11)14-16(20)12-3-1-2-4-13(12)17(14)21/h1-8,16,20H
InChIKeyIJHCZDMJFUKLJX-UHFFFAOYSA-N
XLogP3.17
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile (CID 175140481) is 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile is N#Cc1ccc(C(F)=C2C(=O)c3ccccc3C2O)cc1.
What is the InChIKey of 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile?
The InChIKey is IJHCZDMJFUKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO2/c18-15(11-7-5-10(9-19)6-8-11)14-16(20)12-3-1-2-4-13(12)17(14)21/h1-8,16,20H.
What are the key properties of 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile?
4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile has a molecular weight of 279.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]benzonitrile is sourced from PubChem (CID 175140481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).