4-[5-(3-oxopropyl)furan-2-yl]benzonitrile

C14H11NO2 — CID 89147049

IUPAC4-[5-(3-oxopropyl)furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCC=O)o2)cc1
InChIInChI=1S/C14H11NO2/c15-10-11-3-5-12(6-4-11)14-8-7-13(17-14)2-1-9-16/h3-9H,1-2H2
InChIKeyBGABCNJWMIWBFL-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.95
Rot. Bonds4

About 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile

4-[5-(3-oxopropyl)furan-2-yl]benzonitrile (PubChem CID 89147049) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-oxopropyl)furan-2-yl]benzonitrile
PubChem CID89147049
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name4-[5-(3-oxopropyl)furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(CCC=O)o2)cc1
InChIInChI=1S/C14H11NO2/c15-10-11-3-5-12(6-4-11)14-8-7-13(17-14)2-1-9-16/h3-9H,1-2H2
InChIKeyBGABCNJWMIWBFL-UHFFFAOYSA-N
XLogP2.95
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal
CID 89147033
5-(4-cyanophenyl)furan-2-carbohydrazide
CID 91684313
3-[5-(1-hydroxy-2H-isoindol-5-yl)furan-2-yl]propanal
CID 91190517
4-[5-(5-methylfuran-2-yl)furan-2-yl]benzonitrile
CID 71056646
4-(5-propan-2-ylfuran-2-yl)benzonitrile
CID 126610108
4-[5-(benzyliminomethyl)furan-2-yl]benzonitrile
CID 126029032
2-(5-phenylfuran-2-yl)acetaldehyde
CID 101495909
5-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169334900
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
(Z)-2-benzamido-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 58631623
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]benzamide
CID 126020827
4-(5-oxopentan-2-yl)benzonitrile
CID 15818332

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile (CID 89147049) is 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(CCC=O)o2)cc1.
What is the InChIKey of 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile?
The InChIKey is BGABCNJWMIWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c15-10-11-3-5-12(6-4-11)14-8-7-13(17-14)2-1-9-16/h3-9H,1-2H2.
What are the key properties of 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile?
4-[5-(3-oxopropyl)furan-2-yl]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-oxopropyl)furan-2-yl]benzonitrile is sourced from PubChem (CID 89147049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).