4-(4-acetyl-5-methylfuran-2-yl)benzonitrile

C14H11NO2 — CID 163755510

IUPAC4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
SMILESCC(=O)c1cc(-c2ccc(C#N)cc2)oc1C
InChIInChI=1S/C14H11NO2/c1-9(16)13-7-14(17-10(13)2)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3
InChIKeyLTSGDNJPUQBQOV-UHFFFAOYSA-N
MW225.25 g/mol
LogP3.33
Rot. Bonds2

About 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile

4-(4-acetyl-5-methylfuran-2-yl)benzonitrile (PubChem CID 163755510) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
PubChem CID163755510
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
SMILESCC(=O)c1cc(-c2ccc(C#N)cc2)oc1C
InChIInChI=1S/C14H11NO2/c1-9(16)13-7-14(17-10(13)2)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3
InChIKeyLTSGDNJPUQBQOV-UHFFFAOYSA-N
XLogP3.33
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile?
The IUPAC name of 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile (CID 163755510) is 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile?
The canonical SMILES for 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile is CC(=O)c1cc(-c2ccc(C#N)cc2)oc1C.
What is the InChIKey of 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile?
The InChIKey is LTSGDNJPUQBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-9(16)13-7-14(17-10(13)2)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3.
What are the key properties of 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile?
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-5-methylfuran-2-yl)benzonitrile is sourced from PubChem (CID 163755510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).