4-(2-formylfuran-3-yl)benzonitrile

C12H7NO2 — CID 154368989

IUPAC4-(2-formylfuran-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccoc2C=O)cc1
InChIInChI=1S/C12H7NO2/c13-7-9-1-3-10(4-2-9)11-5-6-15-12(11)8-14/h1-6,8H
InChIKeyPOMCKRGDCNEYSJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP2.63
Rot. Bonds2

About 4-(2-formylfuran-3-yl)benzonitrile

4-(2-formylfuran-3-yl)benzonitrile (PubChem CID 154368989) has the molecular formula C12H7NO2 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(2-formylfuran-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-formylfuran-3-yl)benzonitrile
PubChem CID154368989
Molecular FormulaC12H7NO2
Molecular Weight197.19 g/mol
Exact Mass197.05
IUPAC Name4-(2-formylfuran-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccoc2C=O)cc1
InChIInChI=1S/C12H7NO2/c13-7-9-1-3-10(4-2-9)11-5-6-15-12(11)8-14/h1-6,8H
InChIKeyPOMCKRGDCNEYSJ-UHFFFAOYSA-N
XLogP2.63
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-formylfuran-3-yl)benzonitrile?
The IUPAC name of 4-(2-formylfuran-3-yl)benzonitrile (CID 154368989) is 4-(2-formylfuran-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-formylfuran-3-yl)benzonitrile?
The canonical SMILES for 4-(2-formylfuran-3-yl)benzonitrile is N#Cc1ccc(-c2ccoc2C=O)cc1.
What is the InChIKey of 4-(2-formylfuran-3-yl)benzonitrile?
The InChIKey is POMCKRGDCNEYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2/c13-7-9-1-3-10(4-2-9)11-5-6-15-12(11)8-14/h1-6,8H.
What are the key properties of 4-(2-formylfuran-3-yl)benzonitrile?
4-(2-formylfuran-3-yl)benzonitrile has a molecular weight of 197.19 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylfuran-3-yl)benzonitrile is sourced from PubChem (CID 154368989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).