4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile

C14H11NO3 — CID 22297935

IUPAC4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(C(O)CC(=O)c2ccco2)cc1
InChIInChI=1S/C14H11NO3/c15-9-10-3-5-11(6-4-10)12(16)8-13(17)14-2-1-7-18-14/h1-7,12,16H,8H2
InChIKeyQRPHTSNUFJBJPE-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.46
Rot. Bonds4

About 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile

4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile (PubChem CID 22297935) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
PubChem CID22297935
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(C(O)CC(=O)c2ccco2)cc1
InChIInChI=1S/C14H11NO3/c15-9-10-3-5-11(6-4-10)12(16)8-13(17)14-2-1-7-18-14/h1-7,12,16H,8H2
InChIKeyQRPHTSNUFJBJPE-UHFFFAOYSA-N
XLogP2.46
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile (CID 22297935) is 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile is N#Cc1ccc(C(O)CC(=O)c2ccco2)cc1.
What is the InChIKey of 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile?
The InChIKey is QRPHTSNUFJBJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c15-9-10-3-5-11(6-4-10)12(16)8-13(17)14-2-1-7-18-14/h1-7,12,16H,8H2.
What are the key properties of 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile?
4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile is sourced from PubChem (CID 22297935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).