3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile

C11H6ClNO2 — CID 2821544

IUPAC3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile
SMILESN#CC1=C(c2ccc(Cl)cc2)COC1=O
InChIInChI=1S/C11H6ClNO2/c12-8-3-1-7(2-4-8)10-6-15-11(14)9(10)5-13/h1-4H,6H2
InChIKeyIJCBFQOOIOPFQG-UHFFFAOYSA-N
MW219.63 g/mol
LogP2.17
Rot. Bonds1

About 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile

3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile (PubChem CID 2821544) has the molecular formula C11H6ClNO2 and a molecular weight of 219.63 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile
PubChem CID2821544
Molecular FormulaC11H6ClNO2
Molecular Weight219.63 g/mol
Exact Mass219.01
IUPAC Name3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile
SMILESN#CC1=C(c2ccc(Cl)cc2)COC1=O
InChIInChI=1S/C11H6ClNO2/c12-8-3-1-7(2-4-8)10-6-15-11(14)9(10)5-13/h1-4H,6H2
InChIKeyIJCBFQOOIOPFQG-UHFFFAOYSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile (CID 2821544) is 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile is N#CC1=C(c2ccc(Cl)cc2)COC1=O.
What is the InChIKey of 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile?
The InChIKey is IJCBFQOOIOPFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO2/c12-8-3-1-7(2-4-8)10-6-15-11(14)9(10)5-13/h1-4H,6H2.
What are the key properties of 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile?
3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile has a molecular weight of 219.63 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-oxo-2H-furan-4-carbonitrile is sourced from PubChem (CID 2821544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).