3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile

C14H9NO3 — CID 46944625

IUPAC3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)c2occc2O)c1
InChIInChI=1S/C14H9NO3/c15-9-11-3-1-2-10(8-11)4-5-12(16)14-13(17)6-7-18-14/h1-8,17H/b5-4+
InChIKeyVAXMVYWWJBUULF-SNAWJCMRSA-N
MW239.23 g/mol
LogP2.75
Rot. Bonds3

About 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 46944625) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID46944625
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)c2occc2O)c1
InChIInChI=1S/C14H9NO3/c15-9-11-3-1-2-10(8-11)4-5-12(16)14-13(17)6-7-18-14/h1-8,17H/b5-4+
InChIKeyVAXMVYWWJBUULF-SNAWJCMRSA-N
XLogP2.75
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile (CID 46944625) is 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C/C(=O)c2occc2O)c1.
What is the InChIKey of 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is VAXMVYWWJBUULF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H9NO3/c15-9-11-3-1-2-10(8-11)4-5-12(16)14-13(17)6-7-18-14/h1-8,17H/b5-4+.
What are the key properties of 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 239.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-hydroxyfuran-2-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 46944625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).